4-chloro-N-[[2-[3-(cyclohexylamino)propoxy]phenyl]methyl]-N-phenylbenzenesulfonamide

C28H33ClN2O3S — CID 23401883

IUPAC4-chloro-N-[[2-[3-(cyclohexylamino)propoxy]phenyl]methyl]-N-phenylbenzenesulfonamide
SMILESO=S(=O)(c1ccc(Cl)cc1)N(Cc1ccccc1OCCCNC1CCCCC1)c1ccccc1
InChIInChI=1S/C28H33ClN2O3S/c29-24-16-18-27(19-17-24)35(32,33)31(26-13-5-2-6-14-26)22-23-10-7-8-15-28(23)34-21-9-20-30-25-11-3-1-4-12-25/h2,5-8,10,13-19,25,30H,1,3-4,9,11-12,20-22H2
InChIKeyGIBYKXLSZJNDOS-UHFFFAOYSA-N
MW513.10 g/mol
LogP6.43
Rot. Bonds11

About 4-chloro-N-[[2-[3-(cyclohexylamino)propoxy]phenyl]methyl]-N-phenylbenzenesulfonamide

4-chloro-N-[[2-[3-(cyclohexylamino)propoxy]phenyl]methyl]-N-phenylbenzenesulfonamide (PubChem CID 23401883) has the molecular formula C28H33ClN2O3S and a molecular weight of 513.10 g/mol. Its IUPAC name is 4-chloro-N-[[2-[3-(cyclohexylamino)propoxy]phenyl]methyl]-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[[2-[3-(cyclohexylamino)propoxy]phenyl]methyl]-N-phenylbenzenesulfonamide
PubChem CID23401883
Molecular FormulaC28H33ClN2O3S
Molecular Weight513.10 g/mol
Exact Mass512.19
IUPAC Name4-chloro-N-[[2-[3-(cyclohexylamino)propoxy]phenyl]methyl]-N-phenylbenzenesulfonamide
SMILESO=S(=O)(c1ccc(Cl)cc1)N(Cc1ccccc1OCCCNC1CCCCC1)c1ccccc1
InChIInChI=1S/C28H33ClN2O3S/c29-24-16-18-27(19-17-24)35(32,33)31(26-13-5-2-6-14-26)22-23-10-7-8-15-28(23)34-21-9-20-30-25-11-3-1-4-12-25/h2,5-8,10,13-19,25,30H,1,3-4,9,11-12,20-22H2
InChIKeyGIBYKXLSZJNDOS-UHFFFAOYSA-N
XLogP6.43
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.10
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-phenyl-N-[[2-(2-piperidin-2-ylethoxy)phenyl]methyl]benzenesulfonamide
CID 22275720
4-chloro-N-[[2-(5-fluoropentoxy)phenyl]methyl]-N-phenylbenzenesulfonamide
CID 141028084
4-chloro-N-[[2-[3-(4-oxopiperidin-1-yl)propoxy]phenyl]methyl]-N-phenylbenzenesulfonamide
CID 22275371
4-[3-[2-[(N-(4-chlorophenyl)sulfonylanilino)methyl]phenoxy]propyl]piperazine-1-carboxylic acid
CID 70123511
(2S)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100525361
(2R)-2-[(4-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125089788
2-[benzyl-[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide
CID 132629847
2-[(4-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 132637765
2-[(4-chlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide
CID 132633020
2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132627529
N-[[2-[3-(benzenesulfonyl)propoxy]phenyl]methyl]-4-chloro-N-(2,5-difluorophenyl)benzenesulfonamide
CID 22275678
2-[(4-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide
CID 132637764

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[2-[3-(cyclohexylamino)propoxy]phenyl]methyl]-N-phenylbenzenesulfonamide?
The IUPAC name of 4-chloro-N-[[2-[3-(cyclohexylamino)propoxy]phenyl]methyl]-N-phenylbenzenesulfonamide (CID 23401883) is 4-chloro-N-[[2-[3-(cyclohexylamino)propoxy]phenyl]methyl]-N-phenylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[[2-[3-(cyclohexylamino)propoxy]phenyl]methyl]-N-phenylbenzenesulfonamide?
The canonical SMILES for 4-chloro-N-[[2-[3-(cyclohexylamino)propoxy]phenyl]methyl]-N-phenylbenzenesulfonamide is O=S(=O)(c1ccc(Cl)cc1)N(Cc1ccccc1OCCCNC1CCCCC1)c1ccccc1.
What is the InChIKey of 4-chloro-N-[[2-[3-(cyclohexylamino)propoxy]phenyl]methyl]-N-phenylbenzenesulfonamide?
The InChIKey is GIBYKXLSZJNDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN2O3S/c29-24-16-18-27(19-17-24)35(32,33)31(26-13-5-2-6-14-26)22-23-10-7-8-15-28(23)34-21-9-20-30-25-11-3-1-4-12-25/h2,5-8,10,13-19,25,30H,1,3-4,9,11-12,20-22H2.
What are the key properties of 4-chloro-N-[[2-[3-(cyclohexylamino)propoxy]phenyl]methyl]-N-phenylbenzenesulfonamide?
4-chloro-N-[[2-[3-(cyclohexylamino)propoxy]phenyl]methyl]-N-phenylbenzenesulfonamide has a molecular weight of 513.10 g/mol, XLogP of 6.43, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[2-[3-(cyclohexylamino)propoxy]phenyl]methyl]-N-phenylbenzenesulfonamide is sourced from PubChem (CID 23401883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).