N-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]methyl]-6-(ethylsulfonylamino)-3-methyl-2-phenylbenzimidazole-4-carboxamide

C24H29N5O4S — CID 25296271

IUPACN-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]methyl]-6-(ethylsulfonylamino)-3-methyl-2-phenylbenzimidazole-4-carboxamide
SMILESCCN1C[C@H](CNC(=O)c2cc(NS(=O)(=O)CC)cc3nc(-c4ccccc4)n(C)c23)CC1=O
InChIInChI=1S/C24H29N5O4S/c1-4-29-15-16(11-21(29)30)14-25-24(31)19-12-18(27-34(32,33)5-2)13-20-22(19)28(3)23(26-20)17-9-7-6-8-10-17/h6-10,12-13,16,27H,4-5,11,14-15H2,1-3H3,(H,25,31)/t16-/m0/s1
InChIKeyAOCPBMXPPVDSQN-INIZCTEOSA-N
MW483.59 g/mol
LogP2.60
Rot. Bonds8

About N-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]methyl]-6-(ethylsulfonylamino)-3-methyl-2-phenylbenzimidazole-4-carboxamide

N-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]methyl]-6-(ethylsulfonylamino)-3-methyl-2-phenylbenzimidazole-4-carboxamide (PubChem CID 25296271) has the molecular formula C24H29N5O4S and a molecular weight of 483.59 g/mol. Its IUPAC name is N-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]methyl]-6-(ethylsulfonylamino)-3-methyl-2-phenylbenzimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]methyl]-6-(ethylsulfonylamino)-3-methyl-2-phenylbenzimidazole-4-carboxamide
PubChem CID25296271
Molecular FormulaC24H29N5O4S
Molecular Weight483.59 g/mol
Exact Mass483.19
IUPAC NameN-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]methyl]-6-(ethylsulfonylamino)-3-methyl-2-phenylbenzimidazole-4-carboxamide
SMILESCCN1C[C@H](CNC(=O)c2cc(NS(=O)(=O)CC)cc3nc(-c4ccccc4)n(C)c23)CC1=O
InChIInChI=1S/C24H29N5O4S/c1-4-29-15-16(11-21(29)30)14-25-24(31)19-12-18(27-34(32,33)5-2)13-20-22(19)28(3)23(26-20)17-9-7-6-8-10-17/h6-10,12-13,16,27H,4-5,11,14-15H2,1-3H3,(H,25,31)/t16-/m0/s1
InChIKeyAOCPBMXPPVDSQN-INIZCTEOSA-N
XLogP2.60
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]methyl]-6-(ethylsulfonylamino)-3-methyl-2-phenylbenzimidazole-4-carboxamide?
The IUPAC name of N-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]methyl]-6-(ethylsulfonylamino)-3-methyl-2-phenylbenzimidazole-4-carboxamide (CID 25296271) is N-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]methyl]-6-(ethylsulfonylamino)-3-methyl-2-phenylbenzimidazole-4-carboxamide.
What is the SMILES notation for N-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]methyl]-6-(ethylsulfonylamino)-3-methyl-2-phenylbenzimidazole-4-carboxamide?
The canonical SMILES for N-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]methyl]-6-(ethylsulfonylamino)-3-methyl-2-phenylbenzimidazole-4-carboxamide is CCN1C[C@H](CNC(=O)c2cc(NS(=O)(=O)CC)cc3nc(-c4ccccc4)n(C)c23)CC1=O.
What is the InChIKey of N-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]methyl]-6-(ethylsulfonylamino)-3-methyl-2-phenylbenzimidazole-4-carboxamide?
The InChIKey is AOCPBMXPPVDSQN-INIZCTEOSA-N. The full InChI is InChI=1S/C24H29N5O4S/c1-4-29-15-16(11-21(29)30)14-25-24(31)19-12-18(27-34(32,33)5-2)13-20-22(19)28(3)23(26-20)17-9-7-6-8-10-17/h6-10,12-13,16,27H,4-5,11,14-15H2,1-3H3,(H,25,31)/t16-/m0/s1.
What are the key properties of N-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]methyl]-6-(ethylsulfonylamino)-3-methyl-2-phenylbenzimidazole-4-carboxamide?
N-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]methyl]-6-(ethylsulfonylamino)-3-methyl-2-phenylbenzimidazole-4-carboxamide has a molecular weight of 483.59 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]methyl]-6-(ethylsulfonylamino)-3-methyl-2-phenylbenzimidazole-4-carboxamide is sourced from PubChem (CID 25296271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).