3-chloro-4-methoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzenesulfonamide

C18H21ClN2O5S2 — CID 17248763

IUPAC3-chloro-4-methoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1Cl
InChIInChI=1S/C18H21ClN2O5S2/c1-26-18-9-8-16(12-17(18)19)27(22,23)20-13-14-4-6-15(7-5-14)28(24,25)21-10-2-3-11-21/h4-9,12,20H,2-3,10-11,13H2,1H3
InChIKeyBHTGHWLMCWFCII-UHFFFAOYSA-N
MW444.96 g/mol
LogP2.61
Rot. Bonds7

About 3-chloro-4-methoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzenesulfonamide

3-chloro-4-methoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzenesulfonamide (PubChem CID 17248763) has the molecular formula C18H21ClN2O5S2 and a molecular weight of 444.96 g/mol. Its IUPAC name is 3-chloro-4-methoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-methoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzenesulfonamide
PubChem CID17248763
Molecular FormulaC18H21ClN2O5S2
Molecular Weight444.96 g/mol
Exact Mass444.06
IUPAC Name3-chloro-4-methoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1Cl
InChIInChI=1S/C18H21ClN2O5S2/c1-26-18-9-8-16(12-17(18)19)27(22,23)20-13-14-4-6-15(7-5-14)28(24,25)21-10-2-3-11-21/h4-9,12,20H,2-3,10-11,13H2,1H3
InChIKeyBHTGHWLMCWFCII-UHFFFAOYSA-N
XLogP2.61
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.96
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-dimethoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzenesulfonamide
CID 17248759
3-chloro-4-methoxy-N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]benzenesulfonamide
CID 30126082
3-chloro-N-[(4-chlorophenyl)methyl]-4-methoxybenzenesulfonamide
CID 37476599
3-chloro-4-methoxy-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzenesulfonamide
CID 53278352
3-chloro-4-methoxy-N-(2-piperidin-1-ylsulfonylethyl)benzenesulfonamide
CID 110287612
3-chloro-4-methoxy-N-[(4-nitrophenyl)methyl]benzenesulfonamide
CID 87033023
(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide
CID 94861777
4-methoxy-3-methyl-N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]benzenesulfonamide
CID 30126227
4-bromo-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]benzenesulfonamide
CID 17248777
3-chloro-4-methoxy-N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]benzenesulfonamide
CID 91966599
(2R)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]propanamide
CID 94861716
3-chloro-4-methoxy-N-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)benzenesulfonamide
CID 113081575

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-methoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzenesulfonamide (CID 17248763) is 3-chloro-4-methoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-methoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-methoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzenesulfonamide is COc1ccc(S(=O)(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1Cl.
What is the InChIKey of 3-chloro-4-methoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzenesulfonamide?
The InChIKey is BHTGHWLMCWFCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O5S2/c1-26-18-9-8-16(12-17(18)19)27(22,23)20-13-14-4-6-15(7-5-14)28(24,25)21-10-2-3-11-21/h4-9,12,20H,2-3,10-11,13H2,1H3.
What are the key properties of 3-chloro-4-methoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzenesulfonamide?
3-chloro-4-methoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzenesulfonamide has a molecular weight of 444.96 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 17248763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).