N-[3-[2-cyano-4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]-N-methylanilino]-2-oxopropyl]methanesulfonamide

C23H26Cl3N3O4S — CID 156545203

IUPACN-[3-[2-cyano-4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]-N-methylanilino]-2-oxopropyl]methanesulfonamide
SMILESCN(CC(=O)CNS(C)(=O)=O)c1ccc(C(C)(C)c2cc(Cl)c(OCCCl)c(Cl)c2)cc1C#N
InChIInChI=1S/C23H26Cl3N3O4S/c1-23(2,17-10-19(25)22(20(26)11-17)33-8-7-24)16-5-6-21(15(9-16)12-27)29(3)14-18(30)13-28-34(4,31)32/h5-6,9-11,28H,7-8,13-14H2,1-4H3
InChIKeyKIBXXAMQPZFOQM-UHFFFAOYSA-N
MW546.90 g/mol
LogP4.36
Rot. Bonds11

About N-[3-[2-cyano-4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]-N-methylanilino]-2-oxopropyl]methanesulfonamide

N-[3-[2-cyano-4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]-N-methylanilino]-2-oxopropyl]methanesulfonamide (PubChem CID 156545203) has the molecular formula C23H26Cl3N3O4S and a molecular weight of 546.90 g/mol. Its IUPAC name is N-[3-[2-cyano-4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]-N-methylanilino]-2-oxopropyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[2-cyano-4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]-N-methylanilino]-2-oxopropyl]methanesulfonamide
PubChem CID156545203
Molecular FormulaC23H26Cl3N3O4S
Molecular Weight546.90 g/mol
Exact Mass545.07
IUPAC NameN-[3-[2-cyano-4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]-N-methylanilino]-2-oxopropyl]methanesulfonamide
SMILESCN(CC(=O)CNS(C)(=O)=O)c1ccc(C(C)(C)c2cc(Cl)c(OCCCl)c(Cl)c2)cc1C#N
InChIInChI=1S/C23H26Cl3N3O4S/c1-23(2,17-10-19(25)22(20(26)11-17)33-8-7-24)16-5-6-21(15(9-16)12-27)29(3)14-18(30)13-28-34(4,31)32/h5-6,9-11,28H,7-8,13-14H2,1-4H3
InChIKeyKIBXXAMQPZFOQM-UHFFFAOYSA-N
XLogP4.36
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.90
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]anilino]-2-oxopropyl]methanesulfonamide
CID 151308740
N-[3-[4-[2-[4-(3-chloropropoxy)-3-cyanophenyl]propan-2-yl]phenoxy]-2-oxopropyl]methanesulfonamide
CID 150660340
methyl 4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]benzoate
CID 146484396
N-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyridazin-4-yl]methanesulfonamide
CID 146520295
N-[2-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-5-yl]methanesulfonamide
CID 146536085
2-[2,6-dichloro-4-[2-[4-[3-(methanesulfonamido)-2-oxopropoxy]phenyl]propan-2-yl]phenoxy]acetamide
CID 156545197
N-[4-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]pyrimidin-2-yl]-N-methylmethanesulfonamide
CID 170396815
N-[1-[5-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]pyrimidin-2-yl]azetidin-3-yl]methanesulfonamide
CID 169251892
N-[4-[(1R)-1-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]ethyl]-2-bicyclo[2.1.1]hexanyl]methanesulfonamide
CID 167231963
3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(5-methylsulfonyl-1,3-thiazol-2-yl)methoxy]phenyl]propan-2-yl]benzonitrile
CID 146484411
ethyl 4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]benzoate
CID 146520530
N-[5-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-[1,3]oxazolo[5,4-b]pyridin-2-yl]methanesulfonamide
CID 166044759

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-cyano-4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]-N-methylanilino]-2-oxopropyl]methanesulfonamide?
The IUPAC name of N-[3-[2-cyano-4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]-N-methylanilino]-2-oxopropyl]methanesulfonamide (CID 156545203) is N-[3-[2-cyano-4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]-N-methylanilino]-2-oxopropyl]methanesulfonamide.
What is the SMILES notation for N-[3-[2-cyano-4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]-N-methylanilino]-2-oxopropyl]methanesulfonamide?
The canonical SMILES for N-[3-[2-cyano-4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]-N-methylanilino]-2-oxopropyl]methanesulfonamide is CN(CC(=O)CNS(C)(=O)=O)c1ccc(C(C)(C)c2cc(Cl)c(OCCCl)c(Cl)c2)cc1C#N.
What is the InChIKey of N-[3-[2-cyano-4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]-N-methylanilino]-2-oxopropyl]methanesulfonamide?
The InChIKey is KIBXXAMQPZFOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl3N3O4S/c1-23(2,17-10-19(25)22(20(26)11-17)33-8-7-24)16-5-6-21(15(9-16)12-27)29(3)14-18(30)13-28-34(4,31)32/h5-6,9-11,28H,7-8,13-14H2,1-4H3.
What are the key properties of N-[3-[2-cyano-4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]-N-methylanilino]-2-oxopropyl]methanesulfonamide?
N-[3-[2-cyano-4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]-N-methylanilino]-2-oxopropyl]methanesulfonamide has a molecular weight of 546.90 g/mol, XLogP of 4.36, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-cyano-4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]-N-methylanilino]-2-oxopropyl]methanesulfonamide is sourced from PubChem (CID 156545203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).