N-[3-chloro-4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]phenyl]methanesulfonamide

C21H20Cl2N2O3S — CID 23286031

IUPACN-[3-chloro-4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]phenyl]methanesulfonamide
SMILESCc1cc(C(C)c2ccc(NS(C)(=O)=O)cc2Cl)[nH]c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H20Cl2N2O3S/c1-12-10-19(24-20(12)21(26)14-4-6-15(22)7-5-14)13(2)17-9-8-16(11-18(17)23)25-29(3,27)28/h4-11,13,24-25H,1-3H3
InChIKeyNZJVMTIHSMYXKS-UHFFFAOYSA-N
MW451.38 g/mol
LogP5.38
Rot. Bonds6

About N-[3-chloro-4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]phenyl]methanesulfonamide

N-[3-chloro-4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]phenyl]methanesulfonamide (PubChem CID 23286031) has the molecular formula C21H20Cl2N2O3S and a molecular weight of 451.38 g/mol. Its IUPAC name is N-[3-chloro-4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-chloro-4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]phenyl]methanesulfonamide
PubChem CID23286031
Molecular FormulaC21H20Cl2N2O3S
Molecular Weight451.38 g/mol
Exact Mass450.06
IUPAC NameN-[3-chloro-4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]phenyl]methanesulfonamide
SMILESCc1cc(C(C)c2ccc(NS(C)(=O)=O)cc2Cl)[nH]c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H20Cl2N2O3S/c1-12-10-19(24-20(12)21(26)14-4-6-15(22)7-5-14)13(2)17-9-8-16(11-18(17)23)25-29(3,27)28/h4-11,13,24-25H,1-3H3
InChIKeyNZJVMTIHSMYXKS-UHFFFAOYSA-N
XLogP5.38
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.38
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-chloro-4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]phenyl]methanesulfonamide (CID 23286031) is N-[3-chloro-4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-chloro-4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-chloro-4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]phenyl]methanesulfonamide is Cc1cc(C(C)c2ccc(NS(C)(=O)=O)cc2Cl)[nH]c1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[3-chloro-4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]phenyl]methanesulfonamide?
The InChIKey is NZJVMTIHSMYXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N2O3S/c1-12-10-19(24-20(12)21(26)14-4-6-15(22)7-5-14)13(2)17-9-8-16(11-18(17)23)25-29(3,27)28/h4-11,13,24-25H,1-3H3.
What are the key properties of N-[3-chloro-4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]phenyl]methanesulfonamide?
N-[3-chloro-4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]phenyl]methanesulfonamide has a molecular weight of 451.38 g/mol, XLogP of 5.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 23286031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).