N-[1-(1H-imidazol-5-ylmethyl)-4-(2-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]cyclohexanecarboxamide;dihydrochloride

C27H35Cl2N5O3S — CID 139823484

IUPACN-[1-(1H-imidazol-5-ylmethyl)-4-(2-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]cyclohexanecarboxamide;dihydrochloride
SMILESCc1ccccc1S(=O)(=O)N1CCN(Cc2cnc[nH]2)c2cc(NC(=O)C3CCCCC3)ccc2C1.Cl.Cl
InChIInChI=1S/C27H33N5O3S.2ClH/c1-20-7-5-6-10-26(20)36(34,35)32-14-13-31(18-24-16-28-19-29-24)25-15-23(12-11-22(25)17-32)30-27(33)21-8-3-2-4-9-21;;/h5-7,10-12,15-16,19,21H,2-4,8-9,13-14,17-18H2,1H3,(H,28,29)(H,30,33);2*1H
InChIKeyFBZFVHUYKDXABY-UHFFFAOYSA-N
MW580.58 g/mol
LogP5.29
Rot. Bonds6

About N-[1-(1H-imidazol-5-ylmethyl)-4-(2-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]cyclohexanecarboxamide;dihydrochloride

N-[1-(1H-imidazol-5-ylmethyl)-4-(2-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]cyclohexanecarboxamide;dihydrochloride (PubChem CID 139823484) has the molecular formula C27H35Cl2N5O3S and a molecular weight of 580.58 g/mol. Its IUPAC name is N-[1-(1H-imidazol-5-ylmethyl)-4-(2-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]cyclohexanecarboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[1-(1H-imidazol-5-ylmethyl)-4-(2-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]cyclohexanecarboxamide;dihydrochloride
PubChem CID139823484
Molecular FormulaC27H35Cl2N5O3S
Molecular Weight580.58 g/mol
Exact Mass579.18
IUPAC NameN-[1-(1H-imidazol-5-ylmethyl)-4-(2-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]cyclohexanecarboxamide;dihydrochloride
SMILESCc1ccccc1S(=O)(=O)N1CCN(Cc2cnc[nH]2)c2cc(NC(=O)C3CCCCC3)ccc2C1.Cl.Cl
InChIInChI=1S/C27H33N5O3S.2ClH/c1-20-7-5-6-10-26(20)36(34,35)32-14-13-31(18-24-16-28-19-29-24)25-15-23(12-11-22(25)17-32)30-27(33)21-8-3-2-4-9-21;;/h5-7,10-12,15-16,19,21H,2-4,8-9,13-14,17-18H2,1H3,(H,28,29)(H,30,33);2*1H
InChIKeyFBZFVHUYKDXABY-UHFFFAOYSA-N
XLogP5.29
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.58
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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N-[3-benzyl-1-(1H-imidazol-5-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepin-8-yl]cyclohexanecarboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-imidazol-5-ylmethyl)-4-(2-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]cyclohexanecarboxamide;dihydrochloride?
The IUPAC name of N-[1-(1H-imidazol-5-ylmethyl)-4-(2-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]cyclohexanecarboxamide;dihydrochloride (CID 139823484) is N-[1-(1H-imidazol-5-ylmethyl)-4-(2-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]cyclohexanecarboxamide;dihydrochloride.
What is the SMILES notation for N-[1-(1H-imidazol-5-ylmethyl)-4-(2-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]cyclohexanecarboxamide;dihydrochloride?
The canonical SMILES for N-[1-(1H-imidazol-5-ylmethyl)-4-(2-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]cyclohexanecarboxamide;dihydrochloride is Cc1ccccc1S(=O)(=O)N1CCN(Cc2cnc[nH]2)c2cc(NC(=O)C3CCCCC3)ccc2C1.Cl.Cl.
What is the InChIKey of N-[1-(1H-imidazol-5-ylmethyl)-4-(2-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]cyclohexanecarboxamide;dihydrochloride?
The InChIKey is FBZFVHUYKDXABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O3S.2ClH/c1-20-7-5-6-10-26(20)36(34,35)32-14-13-31(18-24-16-28-19-29-24)25-15-23(12-11-22(25)17-32)30-27(33)21-8-3-2-4-9-21;;/h5-7,10-12,15-16,19,21H,2-4,8-9,13-14,17-18H2,1H3,(H,28,29)(H,30,33);2*1H.
What are the key properties of N-[1-(1H-imidazol-5-ylmethyl)-4-(2-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]cyclohexanecarboxamide;dihydrochloride?
N-[1-(1H-imidazol-5-ylmethyl)-4-(2-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]cyclohexanecarboxamide;dihydrochloride has a molecular weight of 580.58 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-imidazol-5-ylmethyl)-4-(2-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]cyclohexanecarboxamide;dihydrochloride is sourced from PubChem (CID 139823484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).