N-[benzylsulfonyl(pentyl)amino]sulfanyl-N-pentyl-1-phenylmethanesulfonamide

C24H36N2O4S3 — CID 21404304

IUPACN-[benzylsulfonyl(pentyl)amino]sulfanyl-N-pentyl-1-phenylmethanesulfonamide
SMILESCCCCCN(SN(CCCCC)S(=O)(=O)Cc1ccccc1)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C24H36N2O4S3/c1-3-5-13-19-25(32(27,28)21-23-15-9-7-10-16-23)31-26(20-14-6-4-2)33(29,30)22-24-17-11-8-12-18-24/h7-12,15-18H,3-6,13-14,19-22H2,1-2H3
InChIKeyVPIXXVRBZXWKDC-UHFFFAOYSA-N
MW512.76 g/mol
LogP5.59
Rot. Bonds16

About N-[benzylsulfonyl(pentyl)amino]sulfanyl-N-pentyl-1-phenylmethanesulfonamide

N-[benzylsulfonyl(pentyl)amino]sulfanyl-N-pentyl-1-phenylmethanesulfonamide (PubChem CID 21404304) has the molecular formula C24H36N2O4S3 and a molecular weight of 512.76 g/mol. Its IUPAC name is N-[benzylsulfonyl(pentyl)amino]sulfanyl-N-pentyl-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[benzylsulfonyl(pentyl)amino]sulfanyl-N-pentyl-1-phenylmethanesulfonamide
PubChem CID21404304
Molecular FormulaC24H36N2O4S3
Molecular Weight512.76 g/mol
Exact Mass512.18
IUPAC NameN-[benzylsulfonyl(pentyl)amino]sulfanyl-N-pentyl-1-phenylmethanesulfonamide
SMILESCCCCCN(SN(CCCCC)S(=O)(=O)Cc1ccccc1)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C24H36N2O4S3/c1-3-5-13-19-25(32(27,28)21-23-15-9-7-10-16-23)31-26(20-14-6-4-2)33(29,30)22-24-17-11-8-12-18-24/h7-12,15-18H,3-6,13-14,19-22H2,1-2H3
InChIKeyVPIXXVRBZXWKDC-UHFFFAOYSA-N
XLogP5.59
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.76
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromoethyl)-N-butyl-1-phenylmethanesulfonamide
CID 80669812
N-(2-aminoethyl)-N-butyl-1-phenylmethanesulfonamide
CID 63766951
N-dodecyl-N-[2-(hydroxyamino)oxyethyl]-1-phenylmethanesulfonamide
CID 54016004
N-(3-aminopropyl)-1-phenyl-N-propylmethanesulfonamide
CID 43136946
N-ethyl-N-fluoro-1-phenylmethanesulfonamide
CID 118574457
N-octadecyl-1-phenylmethanesulfonamide
CID 139636949
N-(5-hydroxypentyl)-N-methyl-1-phenylmethanesulfonamide
CID 103924551
N-(5-chloropentyl)-N-methyl-1-phenylmethanesulfonamide
CID 107206464
N-(4-aminophenyl)-1-phenyl-N-propylmethanesulfonamide
CID 63233636
N,N-dibenzyldodecan-1-amine
CID 11508874
N-(2-aminoethyl)-N-methyl-1-phenylmethanesulfonamide
CID 61351029
N,N-dihexyl-12-phenyldodecan-1-amine
CID 158185325

Frequently Asked Questions

What is the IUPAC name of N-[benzylsulfonyl(pentyl)amino]sulfanyl-N-pentyl-1-phenylmethanesulfonamide?
The IUPAC name of N-[benzylsulfonyl(pentyl)amino]sulfanyl-N-pentyl-1-phenylmethanesulfonamide (CID 21404304) is N-[benzylsulfonyl(pentyl)amino]sulfanyl-N-pentyl-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[benzylsulfonyl(pentyl)amino]sulfanyl-N-pentyl-1-phenylmethanesulfonamide?
The canonical SMILES for N-[benzylsulfonyl(pentyl)amino]sulfanyl-N-pentyl-1-phenylmethanesulfonamide is CCCCCN(SN(CCCCC)S(=O)(=O)Cc1ccccc1)S(=O)(=O)Cc1ccccc1.
What is the InChIKey of N-[benzylsulfonyl(pentyl)amino]sulfanyl-N-pentyl-1-phenylmethanesulfonamide?
The InChIKey is VPIXXVRBZXWKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O4S3/c1-3-5-13-19-25(32(27,28)21-23-15-9-7-10-16-23)31-26(20-14-6-4-2)33(29,30)22-24-17-11-8-12-18-24/h7-12,15-18H,3-6,13-14,19-22H2,1-2H3.
What are the key properties of N-[benzylsulfonyl(pentyl)amino]sulfanyl-N-pentyl-1-phenylmethanesulfonamide?
N-[benzylsulfonyl(pentyl)amino]sulfanyl-N-pentyl-1-phenylmethanesulfonamide has a molecular weight of 512.76 g/mol, XLogP of 5.59, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[benzylsulfonyl(pentyl)amino]sulfanyl-N-pentyl-1-phenylmethanesulfonamide is sourced from PubChem (CID 21404304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).