N-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)-5-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide

C21H21ClN4O3S — CID 60540058

IUPACN-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)-5-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide
SMILESO=C(c1cc(S(=O)(=O)N(Cc2cccnc2)c2ccc(Cl)cc2)c[nH]1)N1CCCC1
InChIInChI=1S/C21H21ClN4O3S/c22-17-5-7-18(8-6-17)26(15-16-4-3-9-23-13-16)30(28,29)19-12-20(24-14-19)21(27)25-10-1-2-11-25/h3-9,12-14,24H,1-2,10-11,15H2
InChIKeyDVAQHGPTXGNQKE-UHFFFAOYSA-N
MW444.94 g/mol
LogP3.69
Rot. Bonds6

About N-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)-5-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide

N-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)-5-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide (PubChem CID 60540058) has the molecular formula C21H21ClN4O3S and a molecular weight of 444.94 g/mol. Its IUPAC name is N-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)-5-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)-5-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide
PubChem CID60540058
Molecular FormulaC21H21ClN4O3S
Molecular Weight444.94 g/mol
Exact Mass444.10
IUPAC NameN-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)-5-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide
SMILESO=C(c1cc(S(=O)(=O)N(Cc2cccnc2)c2ccc(Cl)cc2)c[nH]1)N1CCCC1
InChIInChI=1S/C21H21ClN4O3S/c22-17-5-7-18(8-6-17)26(15-16-4-3-9-23-13-16)30(28,29)19-12-20(24-14-19)21(27)25-10-1-2-11-25/h3-9,12-14,24H,1-2,10-11,15H2
InChIKeyDVAQHGPTXGNQKE-UHFFFAOYSA-N
XLogP3.69
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.94
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(furan-2-ylmethyl)-N-phenyl-5-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide
CID 47062923
4-bromo-N-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 52634270
ethyl 3-[(4-chlorophenyl)-(pyridin-3-ylmethyl)sulfamoyl]benzoate
CID 60611098
N-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)-4-(trifluoromethyl)benzenesulfonamide
CID 52634275
N-(3-aminopropyl)-N-benzyl-5-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide;hydrochloride
CID 120664151
2,5-dichloro-N-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)thiophene-3-sulfonamide
CID 52708261
N-[(4-chlorophenyl)methyl]-N-[3-(3-hydroxypiperidine-1-carbonyl)phenyl]pyridine-3-sulfonamide
CID 67319655
N-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)propane-2-sulfonamide
CID 14720281
methyl 4-chloro-3-[(4-chlorophenyl)-(pyridin-3-ylmethyl)sulfamoyl]benzoate
CID 52634255
2-bromo-N-(4-chlorophenyl)-4-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 52634284
4-chloro-N-(4-chlorophenyl)-2-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 52708249
N-[(4-chlorophenyl)methyl]-N-[3-(3-hydroxyazetidine-1-carbonyl)phenyl]pyridine-3-sulfonamide
CID 66648190

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)-5-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide?
The IUPAC name of N-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)-5-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide (CID 60540058) is N-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)-5-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide.
What is the SMILES notation for N-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)-5-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide?
The canonical SMILES for N-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)-5-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide is O=C(c1cc(S(=O)(=O)N(Cc2cccnc2)c2ccc(Cl)cc2)c[nH]1)N1CCCC1.
What is the InChIKey of N-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)-5-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide?
The InChIKey is DVAQHGPTXGNQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3S/c22-17-5-7-18(8-6-17)26(15-16-4-3-9-23-13-16)30(28,29)19-12-20(24-14-19)21(27)25-10-1-2-11-25/h3-9,12-14,24H,1-2,10-11,15H2.
What are the key properties of N-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)-5-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide?
N-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)-5-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide has a molecular weight of 444.94 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)-5-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide is sourced from PubChem (CID 60540058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).