2-(4-chlorophenyl)-N-ethyl-2-[4-(methanesulfonamido)indol-1-yl]butanamide;(2R)-2-(4-chlorophenyl)-2-[4-(methanesulfonamido)indol-1-yl]-N-(2,2,2-trifluoroethyl)butanamide

C42H45Cl2F3N6O6S2 — CID 159075180

IUPAC2-(4-chlorophenyl)-N-ethyl-2-[4-(methanesulfonamido)indol-1-yl]butanamide;(2R)-2-(4-chlorophenyl)-2-[4-(methanesulfonamido)indol-1-yl]-N-(2,2,2-trifluoroethyl)butanamide
SMILESCCNC(=O)C(CC)(c1ccc(Cl)cc1)n1ccc2c(NS(C)(=O)=O)cccc21.CC[C@](C(=O)NCC(F)(F)F)(c1ccc(Cl)cc1)n1ccc2c(NS(C)(=O)=O)cccc21
InChIInChI=1S/C21H21ClF3N3O3S.C21H24ClN3O3S/c1-3-20(14-7-9-15(22)10-8-14,19(29)26-13-21(23,24)25)28-12-11-16-17(27-32(2,30)31)5-4-6-18(16)28;1-4-21(20(26)23-5-2,15-9-11-16(22)12-10-15)25-14-13-17-18(24-29(3,27)28)7-6-8-19(17)25/h4-12,27H,3,13H2,1-2H3,(H,26,29);6-14,24H,4-5H2,1-3H3,(H,23,26)/t20-;/m1./s1
InChIKeyKADUWZJENYYSQJ-VEIFNGETSA-N
MW921.89 g/mol
LogP8.45
Rot. Bonds14

About 2-(4-chlorophenyl)-N-ethyl-2-[4-(methanesulfonamido)indol-1-yl]butanamide;(2R)-2-(4-chlorophenyl)-2-[4-(methanesulfonamido)indol-1-yl]-N-(2,2,2-trifluoroethyl)butanamide

2-(4-chlorophenyl)-N-ethyl-2-[4-(methanesulfonamido)indol-1-yl]butanamide;(2R)-2-(4-chlorophenyl)-2-[4-(methanesulfonamido)indol-1-yl]-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 159075180) has the molecular formula C42H45Cl2F3N6O6S2 and a molecular weight of 921.89 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-ethyl-2-[4-(methanesulfonamido)indol-1-yl]butanamide;(2R)-2-(4-chlorophenyl)-2-[4-(methanesulfonamido)indol-1-yl]-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-ethyl-2-[4-(methanesulfonamido)indol-1-yl]butanamide;(2R)-2-(4-chlorophenyl)-2-[4-(methanesulfonamido)indol-1-yl]-N-(2,2,2-trifluoroethyl)butanamide
PubChem CID159075180
Molecular FormulaC42H45Cl2F3N6O6S2
Molecular Weight921.89 g/mol
Exact Mass920.22
IUPAC Name2-(4-chlorophenyl)-N-ethyl-2-[4-(methanesulfonamido)indol-1-yl]butanamide;(2R)-2-(4-chlorophenyl)-2-[4-(methanesulfonamido)indol-1-yl]-N-(2,2,2-trifluoroethyl)butanamide
SMILESCCNC(=O)C(CC)(c1ccc(Cl)cc1)n1ccc2c(NS(C)(=O)=O)cccc21.CC[C@](C(=O)NCC(F)(F)F)(c1ccc(Cl)cc1)n1ccc2c(NS(C)(=O)=O)cccc21
InChIInChI=1S/C21H21ClF3N3O3S.C21H24ClN3O3S/c1-3-20(14-7-9-15(22)10-8-14,19(29)26-13-21(23,24)25)28-12-11-16-17(27-32(2,30)31)5-4-6-18(16)28;1-4-21(20(26)23-5-2,15-9-11-16(22)12-10-15)25-14-13-17-18(24-29(3,27)28)7-6-8-19(17)25/h4-12,27H,3,13H2,1-2H3,(H,26,29);6-14,24H,4-5H2,1-3H3,(H,23,26)/t20-;/m1./s1
InChIKeyKADUWZJENYYSQJ-VEIFNGETSA-N
XLogP8.45
TPSA160.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.89
LogP ≤ 58.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-(4-chlorophenyl)-N-ethyl-2-[4-(methanesulfonamido)indol-1-yl]butanamide;(2R)-2-(4-chlorophenyl)-2-[4-(methanesulfonamido)indol-1-yl]-N-(2,2,2-trifluoroethyl)butanamide with MolForge

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Related Compounds

Rwj-56110
CID 9853822
N-[[[1-[(2,6-Dichlorophenyl)methyl]-3-(1-pyrrolidinylmethyl)-1H-indol-6-yl]amino]carbonyl]-3,4-difluoro-L-phenylalanyl-N-(phenylmethyl)-L-ornithinamide
CID 44306599
(R)-2-(4-chlorophenyl)-N-methyl-2-{4-[(methylsulfonyl)amino]-1H-indol-1-yl}butanamide
CID 57525008
(2R)-N-tert-butyl-2-(4-chlorophenyl)-2-[4-(methanesulfonamido)indol-1-yl]butanamide
CID 57525012
(2R)-2-(4-chlorophenyl)-2-[4-(methanesulfonamido)indol-1-yl]-N-(2,2,2-trifluoroethyl)butanamide
CID 57525013
N-Benzyl-2-[(S)-2-{3-[1-(2,6-dichloro-benzyl)-3-pyrrolidin-1-ylmethyl-1H-indol-6-yl]-ureido}-3-(3,4-difluoro-phenyl)-propionylamino]-4-methylsulfanyl-butyramide
CID 44306659
N-benzyl-5-(carbamoylamino)-2-[[(2S)-2-[[1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanoyl]amino]pentanamide
CID 44306697
(S)-N-(2-Amino-1-benzylcarbamoyl-ethyl)-2-{3-[1-(2,6-dichloro-benzyl)-3-pyrrolidin-1-ylmethyl-1H-indol-6-yl]-ureido}-3-(3,4-difluoro-phenyl)-propionamide
CID 44306732
4-Amino-N-benzyl-2-[(S)-2-{3-[1-(2,6-dichloro-benzyl)-3-pyrrolidin-1-ylmethyl-1H-indol-6-yl]-ureido}-3-(3,4-difluoro-phenyl)-propionylamino]-butyramide
CID 44306761
(2S)-6-amino-N-benzyl-2-[[(2S)-2-[[1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanoyl]amino]hexanamide
CID 44306762
4-Amino-2-[(S)-2-{3-[1-(2,6-dichloro-benzyl)-3-pyrrolidin-1-ylmethyl-1H-indol-6-yl]-ureido}-3-(3,4-difluoro-phenyl)-propionylamino]-N-phenethyl-butyramide
CID 44309477
Mes-Phe(4-Cl)-Phe-Arg-Trp-NH2
CID 44394789

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-ethyl-2-[4-(methanesulfonamido)indol-1-yl]butanamide;(2R)-2-(4-chlorophenyl)-2-[4-(methanesulfonamido)indol-1-yl]-N-(2,2,2-trifluoroethyl)butanamide?
The IUPAC name of 2-(4-chlorophenyl)-N-ethyl-2-[4-(methanesulfonamido)indol-1-yl]butanamide;(2R)-2-(4-chlorophenyl)-2-[4-(methanesulfonamido)indol-1-yl]-N-(2,2,2-trifluoroethyl)butanamide (CID 159075180) is 2-(4-chlorophenyl)-N-ethyl-2-[4-(methanesulfonamido)indol-1-yl]butanamide;(2R)-2-(4-chlorophenyl)-2-[4-(methanesulfonamido)indol-1-yl]-N-(2,2,2-trifluoroethyl)butanamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-ethyl-2-[4-(methanesulfonamido)indol-1-yl]butanamide;(2R)-2-(4-chlorophenyl)-2-[4-(methanesulfonamido)indol-1-yl]-N-(2,2,2-trifluoroethyl)butanamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-ethyl-2-[4-(methanesulfonamido)indol-1-yl]butanamide;(2R)-2-(4-chlorophenyl)-2-[4-(methanesulfonamido)indol-1-yl]-N-(2,2,2-trifluoroethyl)butanamide is CCNC(=O)C(CC)(c1ccc(Cl)cc1)n1ccc2c(NS(C)(=O)=O)cccc21.CC[C@](C(=O)NCC(F)(F)F)(c1ccc(Cl)cc1)n1ccc2c(NS(C)(=O)=O)cccc21.
What is the InChIKey of 2-(4-chlorophenyl)-N-ethyl-2-[4-(methanesulfonamido)indol-1-yl]butanamide;(2R)-2-(4-chlorophenyl)-2-[4-(methanesulfonamido)indol-1-yl]-N-(2,2,2-trifluoroethyl)butanamide?
The InChIKey is KADUWZJENYYSQJ-VEIFNGETSA-N. The full InChI is InChI=1S/C21H21ClF3N3O3S.C21H24ClN3O3S/c1-3-20(14-7-9-15(22)10-8-14,19(29)26-13-21(23,24)25)28-12-11-16-17(27-32(2,30)31)5-4-6-18(16)28;1-4-21(20(26)23-5-2,15-9-11-16(22)12-10-15)25-14-13-17-18(24-29(3,27)28)7-6-8-19(17)25/h4-12,27H,3,13H2,1-2H3,(H,26,29);6-14,24H,4-5H2,1-3H3,(H,23,26)/t20-;/m1./s1.
What are the key properties of 2-(4-chlorophenyl)-N-ethyl-2-[4-(methanesulfonamido)indol-1-yl]butanamide;(2R)-2-(4-chlorophenyl)-2-[4-(methanesulfonamido)indol-1-yl]-N-(2,2,2-trifluoroethyl)butanamide?
2-(4-chlorophenyl)-N-ethyl-2-[4-(methanesulfonamido)indol-1-yl]butanamide;(2R)-2-(4-chlorophenyl)-2-[4-(methanesulfonamido)indol-1-yl]-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 921.89 g/mol, XLogP of 8.45, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-ethyl-2-[4-(methanesulfonamido)indol-1-yl]butanamide;(2R)-2-(4-chlorophenyl)-2-[4-(methanesulfonamido)indol-1-yl]-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 159075180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).