N-[(4-bromophenyl)methyl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide

C26H35BrClN3O4S — CID 133211874

IUPACN-[(4-bromophenyl)methyl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
SMILESCc1c(Cl)cccc1N(CCCC(=O)N(Cc1ccc(Br)cc1)C(C)C(=O)NCC(C)C)S(C)(=O)=O
InChIInChI=1S/C26H35BrClN3O4S/c1-18(2)16-29-26(33)20(4)30(17-21-11-13-22(27)14-12-21)25(32)10-7-15-31(36(5,34)35)24-9-6-8-23(28)19(24)3/h6,8-9,11-14,18,20H,7,10,15-17H2,1-5H3,(H,29,33)
InChIKeyPKDCSTYRCOMYDV-UHFFFAOYSA-N
MW601.01 g/mol
LogP5.15
Rot. Bonds12

About N-[(4-bromophenyl)methyl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide

N-[(4-bromophenyl)methyl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide (PubChem CID 133211874) has the molecular formula C26H35BrClN3O4S and a molecular weight of 601.01 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
PubChem CID133211874
Molecular FormulaC26H35BrClN3O4S
Molecular Weight601.01 g/mol
Exact Mass599.12
IUPAC NameN-[(4-bromophenyl)methyl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
SMILESCc1c(Cl)cccc1N(CCCC(=O)N(Cc1ccc(Br)cc1)C(C)C(=O)NCC(C)C)S(C)(=O)=O
InChIInChI=1S/C26H35BrClN3O4S/c1-18(2)16-29-26(33)20(4)30(17-21-11-13-22(27)14-12-21)25(32)10-7-15-31(36(5,34)35)24-9-6-8-23(28)19(24)3/h6,8-9,11-14,18,20H,7,10,15-17H2,1-5H3,(H,29,33)
InChIKeyPKDCSTYRCOMYDV-UHFFFAOYSA-N
XLogP5.15
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.01
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 132739020
4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2,6-dichlorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 132748519
N-[(4-bromophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125078845
4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125071839
N-[(4-bromophenyl)methyl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125090639
2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132739534
N-[(4-bromophenyl)methyl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 100735811
N-[(4-bromophenyl)methyl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 125072241
N-[(3-bromophenyl)methyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125085430
N-[(2-chlorophenyl)methyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 132735117
N-[(4-bromophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125077891
(2R)-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125067382

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide (CID 133211874) is N-[(4-bromophenyl)methyl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide is Cc1c(Cl)cccc1N(CCCC(=O)N(Cc1ccc(Br)cc1)C(C)C(=O)NCC(C)C)S(C)(=O)=O.
What is the InChIKey of N-[(4-bromophenyl)methyl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?
The InChIKey is PKDCSTYRCOMYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35BrClN3O4S/c1-18(2)16-29-26(33)20(4)30(17-21-11-13-22(27)14-12-21)25(32)10-7-15-31(36(5,34)35)24-9-6-8-23(28)19(24)3/h6,8-9,11-14,18,20H,7,10,15-17H2,1-5H3,(H,29,33).
What are the key properties of N-[(4-bromophenyl)methyl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?
N-[(4-bromophenyl)methyl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide has a molecular weight of 601.01 g/mol, XLogP of 5.15, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 133211874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).