N-(3-methylbutyl)-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoyl]pyrrolidine-2-carboxamide

C27H35N3O4S — CID 50831088

IUPACN-(3-methylbutyl)-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoyl]pyrrolidine-2-carboxamide
SMILESCC(C)CCNC(=O)C1CCCN1C(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)CCCC3)cc1
InChIInChI=1S/C27H35N3O4S/c1-19(2)15-16-28-26(31)25-8-5-17-30(25)27(32)21-9-12-23(13-10-21)29-35(33,34)24-14-11-20-6-3-4-7-22(20)18-24/h9-14,18-19,25,29H,3-8,15-17H2,1-2H3,(H,28,31)
InChIKeyIEHJIKZJRRJWBR-UHFFFAOYSA-N
MW497.66 g/mol
LogP4.13
Rot. Bonds8

About N-(3-methylbutyl)-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoyl]pyrrolidine-2-carboxamide

N-(3-methylbutyl)-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoyl]pyrrolidine-2-carboxamide (PubChem CID 50831088) has the molecular formula C27H35N3O4S and a molecular weight of 497.66 g/mol. Its IUPAC name is N-(3-methylbutyl)-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoyl]pyrrolidine-2-carboxamide
PubChem CID50831088
Molecular FormulaC27H35N3O4S
Molecular Weight497.66 g/mol
Exact Mass497.23
IUPAC NameN-(3-methylbutyl)-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoyl]pyrrolidine-2-carboxamide
SMILESCC(C)CCNC(=O)C1CCCN1C(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)CCCC3)cc1
InChIInChI=1S/C27H35N3O4S/c1-19(2)15-16-28-26(31)25-8-5-17-30(25)27(32)21-9-12-23(13-10-21)29-35(33,34)24-14-11-20-6-3-4-7-22(20)18-24/h9-14,18-19,25,29H,3-8,15-17H2,1-2H3,(H,28,31)
InChIKeyIEHJIKZJRRJWBR-UHFFFAOYSA-N
XLogP4.13
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.66
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]-N-(3-methylbutyl)pyrrolidine-2-carboxamide
CID 50831023
N-methyl-1-[3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoyl]pyrrolidine-2-carboxamide
CID 50816049
N-butyl-1-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide
CID 46388282
(2S)-1-[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]-N-propylpyrrolidine-2-carboxamide
CID 92730058
N-butyl-1-[4-[(4-chlorophenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide
CID 50831007
1-[4-[(4-fluorobenzoyl)amino]benzoyl]-N-(3-methylbutyl)pyrrolidine-2-carboxamide
CID 50829892
1-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 50830840
N-butyl-1-[4-(methanesulfonamido)benzoyl]pyrrolidine-2-carboxamide
CID 50831051
(2R)-N-cyclopropyl-1-[4-[(3,4-dimethylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide
CID 92730158
N-butyl-1-[4-[(3-methoxyphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide
CID 50830822
(2R)-1-[4-(benzenesulfonamido)benzoyl]-N-propan-2-ylpyrrolidine-2-carboxamide
CID 92729981
N-propan-2-yl-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoyl]piperidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 163336564

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-(3-methylbutyl)-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoyl]pyrrolidine-2-carboxamide (CID 50831088) is N-(3-methylbutyl)-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(3-methylbutyl)-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-(3-methylbutyl)-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoyl]pyrrolidine-2-carboxamide is CC(C)CCNC(=O)C1CCCN1C(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)CCCC3)cc1.
What is the InChIKey of N-(3-methylbutyl)-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoyl]pyrrolidine-2-carboxamide?
The InChIKey is IEHJIKZJRRJWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O4S/c1-19(2)15-16-28-26(31)25-8-5-17-30(25)27(32)21-9-12-23(13-10-21)29-35(33,34)24-14-11-20-6-3-4-7-22(20)18-24/h9-14,18-19,25,29H,3-8,15-17H2,1-2H3,(H,28,31).
What are the key properties of N-(3-methylbutyl)-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoyl]pyrrolidine-2-carboxamide?
N-(3-methylbutyl)-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoyl]pyrrolidine-2-carboxamide has a molecular weight of 497.66 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 50831088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).