N-[(1-benzylpyrrol-2-yl)methyl]-3-chlorobenzenesulfonamide

C18H17ClN2O2S — CID 53000302

IUPACN-[(1-benzylpyrrol-2-yl)methyl]-3-chlorobenzenesulfonamide
SMILESO=S(=O)(NCc1cccn1Cc1ccccc1)c1cccc(Cl)c1
InChIInChI=1S/C18H17ClN2O2S/c19-16-8-4-10-18(12-16)24(22,23)20-13-17-9-5-11-21(17)14-15-6-2-1-3-7-15/h1-12,20H,13-14H2
InChIKeyBDEDEETVITZGPX-UHFFFAOYSA-N
MW360.87 g/mol
LogP3.67
Rot. Bonds6

About N-[(1-benzylpyrrol-2-yl)methyl]-3-chlorobenzenesulfonamide

N-[(1-benzylpyrrol-2-yl)methyl]-3-chlorobenzenesulfonamide (PubChem CID 53000302) has the molecular formula C18H17ClN2O2S and a molecular weight of 360.87 g/mol. Its IUPAC name is N-[(1-benzylpyrrol-2-yl)methyl]-3-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(1-benzylpyrrol-2-yl)methyl]-3-chlorobenzenesulfonamide
PubChem CID53000302
Molecular FormulaC18H17ClN2O2S
Molecular Weight360.87 g/mol
Exact Mass360.07
IUPAC NameN-[(1-benzylpyrrol-2-yl)methyl]-3-chlorobenzenesulfonamide
SMILESO=S(=O)(NCc1cccn1Cc1ccccc1)c1cccc(Cl)c1
InChIInChI=1S/C18H17ClN2O2S/c19-16-8-4-10-18(12-16)24(22,23)20-13-17-9-5-11-21(17)14-15-6-2-1-3-7-15/h1-12,20H,13-14H2
InChIKeyBDEDEETVITZGPX-UHFFFAOYSA-N
XLogP3.67
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.87
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-3-chlorobenzenesulfonamide
CID 2405255
3-chloro-N-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-4-fluorobenzenesulfonamide
CID 20963907
4-chloro-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]benzenesulfonamide
CID 53000346
N-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-4-methoxybenzenesulfonamide
CID 20963896
3-chloro-N-[(1-phenylpyrazol-3-yl)methyl]benzenesulfonamide
CID 78889859
(2R)-1-acetyl-N-[(1-benzylpyrrol-2-yl)methyl]-2-methyl-2,3-dihydroindole-5-sulfonamide
CID 93072300
3-chloro-N-(3-phenylpropyl)benzenesulfonamide
CID 26948501
N-[[4-(aminomethyl)phenyl]methyl]-3-chlorobenzenesulfonamide
CID 81090139
3,4-dimethoxy-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]benzenesulfonamide
CID 53000353
N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-4-methoxybenzenesulfonamide
CID 20963866
3-chloro-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]benzenesulfonamide
CID 55815977
3-chloro-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]benzenesulfonamide
CID 56805967

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylpyrrol-2-yl)methyl]-3-chlorobenzenesulfonamide?
The IUPAC name of N-[(1-benzylpyrrol-2-yl)methyl]-3-chlorobenzenesulfonamide (CID 53000302) is N-[(1-benzylpyrrol-2-yl)methyl]-3-chlorobenzenesulfonamide.
What is the SMILES notation for N-[(1-benzylpyrrol-2-yl)methyl]-3-chlorobenzenesulfonamide?
The canonical SMILES for N-[(1-benzylpyrrol-2-yl)methyl]-3-chlorobenzenesulfonamide is O=S(=O)(NCc1cccn1Cc1ccccc1)c1cccc(Cl)c1.
What is the InChIKey of N-[(1-benzylpyrrol-2-yl)methyl]-3-chlorobenzenesulfonamide?
The InChIKey is BDEDEETVITZGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O2S/c19-16-8-4-10-18(12-16)24(22,23)20-13-17-9-5-11-21(17)14-15-6-2-1-3-7-15/h1-12,20H,13-14H2.
What are the key properties of N-[(1-benzylpyrrol-2-yl)methyl]-3-chlorobenzenesulfonamide?
N-[(1-benzylpyrrol-2-yl)methyl]-3-chlorobenzenesulfonamide has a molecular weight of 360.87 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylpyrrol-2-yl)methyl]-3-chlorobenzenesulfonamide is sourced from PubChem (CID 53000302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).