N-[[4-[2-(acetylsulfamoyl)phenyl]-3-chlorophenyl]methyl]-N-[3-oxo-3-[[(2R)-3-phenyl-2-sulfanylpropyl]amino]propyl]pentanamide

C32H38ClN3O5S2 — CID 90720501

IUPACN-[[4-[2-(acetylsulfamoyl)phenyl]-3-chlorophenyl]methyl]-N-[3-oxo-3-[[(2R)-3-phenyl-2-sulfanylpropyl]amino]propyl]pentanamide
SMILESCCCCC(=O)N(CCC(=O)NC[C@H](S)Cc1ccccc1)Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)=O)c(Cl)c1
InChIInChI=1S/C32H38ClN3O5S2/c1-3-4-14-32(39)36(18-17-31(38)34-21-26(42)19-24-10-6-5-7-11-24)22-25-15-16-27(29(33)20-25)28-12-8-9-13-30(28)43(40,41)35-23(2)37/h5-13,15-16,20,26,42H,3-4,14,17-19,21-22H2,1-2H3,(H,34,38)(H,35,37)/t26-/m1/s1
InChIKeyRTUADAGPNXKGND-AREMUKBSSA-N
MW644.26 g/mol
LogP5.40
Rot. Bonds15

About N-[[4-[2-(acetylsulfamoyl)phenyl]-3-chlorophenyl]methyl]-N-[3-oxo-3-[[(2R)-3-phenyl-2-sulfanylpropyl]amino]propyl]pentanamide

N-[[4-[2-(acetylsulfamoyl)phenyl]-3-chlorophenyl]methyl]-N-[3-oxo-3-[[(2R)-3-phenyl-2-sulfanylpropyl]amino]propyl]pentanamide (PubChem CID 90720501) has the molecular formula C32H38ClN3O5S2 and a molecular weight of 644.26 g/mol. Its IUPAC name is N-[[4-[2-(acetylsulfamoyl)phenyl]-3-chlorophenyl]methyl]-N-[3-oxo-3-[[(2R)-3-phenyl-2-sulfanylpropyl]amino]propyl]pentanamide.

Molecular Properties

Compound NameN-[[4-[2-(acetylsulfamoyl)phenyl]-3-chlorophenyl]methyl]-N-[3-oxo-3-[[(2R)-3-phenyl-2-sulfanylpropyl]amino]propyl]pentanamide
PubChem CID90720501
Molecular FormulaC32H38ClN3O5S2
Molecular Weight644.26 g/mol
Exact Mass643.19
IUPAC NameN-[[4-[2-(acetylsulfamoyl)phenyl]-3-chlorophenyl]methyl]-N-[3-oxo-3-[[(2R)-3-phenyl-2-sulfanylpropyl]amino]propyl]pentanamide
SMILESCCCCC(=O)N(CCC(=O)NC[C@H](S)Cc1ccccc1)Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)=O)c(Cl)c1
InChIInChI=1S/C32H38ClN3O5S2/c1-3-4-14-32(39)36(18-17-31(38)34-21-26(42)19-24-10-6-5-7-11-24)22-25-15-16-27(29(33)20-25)28-12-8-9-13-30(28)43(40,41)35-23(2)37/h5-13,15-16,20,26,42H,3-4,14,17-19,21-22H2,1-2H3,(H,34,38)(H,35,37)/t26-/m1/s1
InChIKeyRTUADAGPNXKGND-AREMUKBSSA-N
XLogP5.40
TPSA112.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.26
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[[3-chloro-4-[2-(2-hydroxypropanoylsulfamoyl)phenyl]phenyl]methyl]-N-[3-oxo-3-[(3-phenyl-2-sulfanylpropyl)amino]propyl]butanamide
CID 90852445
3-[[4-[2-(acetylsulfamoyl)phenyl]-3-chlorophenyl]methylamino]-N-[(2R)-3-phenyl-2-sulfanylpropyl]propanamide;pentanoic acid
CID 172849143
N-[[3-chloro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]-N-[3-[[(2S)-3-(3-chlorophenyl)-2-sulfanylpropyl]amino]-3-oxopropyl]butanamide
CID 87165832
N-[[3-chloro-4-[2-(2-hydroxypropanoylsulfamoyl)phenyl]phenyl]methyl]-N-[3-[[3-(2-fluorophenyl)-2-sulfanylpropyl]amino]-3-oxopropyl]butanamide
CID 90891883
N-[3-[[3-(3-chlorophenyl)-2-sulfanylpropyl]amino]-3-oxopropyl]-N-[[4-[2-(2-hydroxypropanoylsulfamoyl)phenyl]phenyl]methyl]butanamide
CID 91395093
N-[3-[[(2R)-3-(3-chlorophenyl)-2-sulfanylpropyl]amino]-3-oxopropyl]-N-[[2-fluoro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]pentanamide
CID 91149317
N-[[4-[2-(acetylsulfamoyl)phenyl]-3-chlorophenyl]methyl]-N-[2-[[(2S)-2-cyclohexyl-3-sulfanylpropanoyl]amino]ethyl]butanamide
CID 87165903
(2S)-2-benzyl-N-[2-[butanoyl-[[3-chloro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]amino]ethyl]-3-sulfanylpropanamide
CID 87165622
3-[[4-[2-(acetylsulfamoyl)phenyl]-3-chlorophenyl]methylamino]-N-[(2R)-2-cyclohexyl-2-sulfanylethyl]propanamide;pentanoic acid
CID 172740872
N-[3-[[(2S)-3-(3-chlorophenyl)-2-sulfanylpropyl]amino]-3-oxopropyl]-N-[[2-fluoro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]butanamide
CID 87165896
(2S)-N-[2-[butanoyl-[[3-chloro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]amino]ethyl]-2-[(2-fluorophenyl)methyl]-3-sulfanylpropanamide
CID 87165721
(2S)-2-benzyl-N-[2-[[3-chloro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methylamino]ethyl]-3-sulfanylpropanamide;pentanoic acid
CID 172734153

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(acetylsulfamoyl)phenyl]-3-chlorophenyl]methyl]-N-[3-oxo-3-[[(2R)-3-phenyl-2-sulfanylpropyl]amino]propyl]pentanamide?
The IUPAC name of N-[[4-[2-(acetylsulfamoyl)phenyl]-3-chlorophenyl]methyl]-N-[3-oxo-3-[[(2R)-3-phenyl-2-sulfanylpropyl]amino]propyl]pentanamide (CID 90720501) is N-[[4-[2-(acetylsulfamoyl)phenyl]-3-chlorophenyl]methyl]-N-[3-oxo-3-[[(2R)-3-phenyl-2-sulfanylpropyl]amino]propyl]pentanamide.
What is the SMILES notation for N-[[4-[2-(acetylsulfamoyl)phenyl]-3-chlorophenyl]methyl]-N-[3-oxo-3-[[(2R)-3-phenyl-2-sulfanylpropyl]amino]propyl]pentanamide?
The canonical SMILES for N-[[4-[2-(acetylsulfamoyl)phenyl]-3-chlorophenyl]methyl]-N-[3-oxo-3-[[(2R)-3-phenyl-2-sulfanylpropyl]amino]propyl]pentanamide is CCCCC(=O)N(CCC(=O)NC[C@H](S)Cc1ccccc1)Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)=O)c(Cl)c1.
What is the InChIKey of N-[[4-[2-(acetylsulfamoyl)phenyl]-3-chlorophenyl]methyl]-N-[3-oxo-3-[[(2R)-3-phenyl-2-sulfanylpropyl]amino]propyl]pentanamide?
The InChIKey is RTUADAGPNXKGND-AREMUKBSSA-N. The full InChI is InChI=1S/C32H38ClN3O5S2/c1-3-4-14-32(39)36(18-17-31(38)34-21-26(42)19-24-10-6-5-7-11-24)22-25-15-16-27(29(33)20-25)28-12-8-9-13-30(28)43(40,41)35-23(2)37/h5-13,15-16,20,26,42H,3-4,14,17-19,21-22H2,1-2H3,(H,34,38)(H,35,37)/t26-/m1/s1.
What are the key properties of N-[[4-[2-(acetylsulfamoyl)phenyl]-3-chlorophenyl]methyl]-N-[3-oxo-3-[[(2R)-3-phenyl-2-sulfanylpropyl]amino]propyl]pentanamide?
N-[[4-[2-(acetylsulfamoyl)phenyl]-3-chlorophenyl]methyl]-N-[3-oxo-3-[[(2R)-3-phenyl-2-sulfanylpropyl]amino]propyl]pentanamide has a molecular weight of 644.26 g/mol, XLogP of 5.40, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-(acetylsulfamoyl)phenyl]-3-chlorophenyl]methyl]-N-[3-oxo-3-[[(2R)-3-phenyl-2-sulfanylpropyl]amino]propyl]pentanamide is sourced from PubChem (CID 90720501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).