N-[(1S)-3-(benzylamino)-3-methylcyclohexyl]-N-ethyl-6-methylsulfonyl-1H-benzimidazole-2-carboxamide

C25H32N4O3S — CID 170110390

IUPACN-[(1S)-3-(benzylamino)-3-methylcyclohexyl]-N-ethyl-6-methylsulfonyl-1H-benzimidazole-2-carboxamide
SMILESCCN(C(=O)c1nc2ccc(S(C)(=O)=O)cc2[nH]1)[C@H]1CCCC(C)(NCc2ccccc2)C1
InChIInChI=1S/C25H32N4O3S/c1-4-29(19-11-8-14-25(2,16-19)26-17-18-9-6-5-7-10-18)24(30)23-27-21-13-12-20(33(3,31)32)15-22(21)28-23/h5-7,9-10,12-13,15,19,26H,4,8,11,14,16-17H2,1-3H3,(H,27,28)/t19-,25?/m0/s1
InChIKeyVCPYLHDXZPZKFD-UBDBMELISA-N
MW468.62 g/mol
LogP3.92
Rot. Bonds7

About N-[(1S)-3-(benzylamino)-3-methylcyclohexyl]-N-ethyl-6-methylsulfonyl-1H-benzimidazole-2-carboxamide

N-[(1S)-3-(benzylamino)-3-methylcyclohexyl]-N-ethyl-6-methylsulfonyl-1H-benzimidazole-2-carboxamide (PubChem CID 170110390) has the molecular formula C25H32N4O3S and a molecular weight of 468.62 g/mol. Its IUPAC name is N-[(1S)-3-(benzylamino)-3-methylcyclohexyl]-N-ethyl-6-methylsulfonyl-1H-benzimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-3-(benzylamino)-3-methylcyclohexyl]-N-ethyl-6-methylsulfonyl-1H-benzimidazole-2-carboxamide
PubChem CID170110390
Molecular FormulaC25H32N4O3S
Molecular Weight468.62 g/mol
Exact Mass468.22
IUPAC NameN-[(1S)-3-(benzylamino)-3-methylcyclohexyl]-N-ethyl-6-methylsulfonyl-1H-benzimidazole-2-carboxamide
SMILESCCN(C(=O)c1nc2ccc(S(C)(=O)=O)cc2[nH]1)[C@H]1CCCC(C)(NCc2ccccc2)C1
InChIInChI=1S/C25H32N4O3S/c1-4-29(19-11-8-14-25(2,16-19)26-17-18-9-6-5-7-10-18)24(30)23-27-21-13-12-20(33(3,31)32)15-22(21)28-23/h5-7,9-10,12-13,15,19,26H,4,8,11,14,16-17H2,1-3H3,(H,27,28)/t19-,25?/m0/s1
InChIKeyVCPYLHDXZPZKFD-UBDBMELISA-N
XLogP3.92
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.62
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-(benzylamino)-3-methylcyclohexyl]-N-ethyl-6-methylsulfonyl-1H-benzimidazole-2-carboxamide?
The IUPAC name of N-[(1S)-3-(benzylamino)-3-methylcyclohexyl]-N-ethyl-6-methylsulfonyl-1H-benzimidazole-2-carboxamide (CID 170110390) is N-[(1S)-3-(benzylamino)-3-methylcyclohexyl]-N-ethyl-6-methylsulfonyl-1H-benzimidazole-2-carboxamide.
What is the SMILES notation for N-[(1S)-3-(benzylamino)-3-methylcyclohexyl]-N-ethyl-6-methylsulfonyl-1H-benzimidazole-2-carboxamide?
The canonical SMILES for N-[(1S)-3-(benzylamino)-3-methylcyclohexyl]-N-ethyl-6-methylsulfonyl-1H-benzimidazole-2-carboxamide is CCN(C(=O)c1nc2ccc(S(C)(=O)=O)cc2[nH]1)[C@H]1CCCC(C)(NCc2ccccc2)C1.
What is the InChIKey of N-[(1S)-3-(benzylamino)-3-methylcyclohexyl]-N-ethyl-6-methylsulfonyl-1H-benzimidazole-2-carboxamide?
The InChIKey is VCPYLHDXZPZKFD-UBDBMELISA-N. The full InChI is InChI=1S/C25H32N4O3S/c1-4-29(19-11-8-14-25(2,16-19)26-17-18-9-6-5-7-10-18)24(30)23-27-21-13-12-20(33(3,31)32)15-22(21)28-23/h5-7,9-10,12-13,15,19,26H,4,8,11,14,16-17H2,1-3H3,(H,27,28)/t19-,25?/m0/s1.
What are the key properties of N-[(1S)-3-(benzylamino)-3-methylcyclohexyl]-N-ethyl-6-methylsulfonyl-1H-benzimidazole-2-carboxamide?
N-[(1S)-3-(benzylamino)-3-methylcyclohexyl]-N-ethyl-6-methylsulfonyl-1H-benzimidazole-2-carboxamide has a molecular weight of 468.62 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-(benzylamino)-3-methylcyclohexyl]-N-ethyl-6-methylsulfonyl-1H-benzimidazole-2-carboxamide is sourced from PubChem (CID 170110390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).