N-[1-(1H-imidazol-5-ylmethyl)-4-(naphthalene-1-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepin-2-yl]benzenesulfonamide

C30H27N5O3S — CID 57047613

IUPACN-[1-(1H-imidazol-5-ylmethyl)-4-(naphthalene-1-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepin-2-yl]benzenesulfonamide
SMILESO=C(c1cccc2ccccc12)N1Cc2ccccc2N(Cc2cnc[nH]2)C(NS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C30H27N5O3S/c36-30(27-15-8-11-22-9-4-6-14-26(22)27)34-18-23-10-5-7-16-28(23)35(19-24-17-31-21-32-24)29(20-34)33-39(37,38)25-12-2-1-3-13-25/h1-17,21,29,33H,18-20H2,(H,31,32)
InChIKeyORNKZQJRYXPENY-UHFFFAOYSA-N
MW537.65 g/mol
LogP4.53
Rot. Bonds6

About N-[1-(1H-imidazol-5-ylmethyl)-4-(naphthalene-1-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepin-2-yl]benzenesulfonamide

N-[1-(1H-imidazol-5-ylmethyl)-4-(naphthalene-1-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepin-2-yl]benzenesulfonamide (PubChem CID 57047613) has the molecular formula C30H27N5O3S and a molecular weight of 537.65 g/mol. Its IUPAC name is N-[1-(1H-imidazol-5-ylmethyl)-4-(naphthalene-1-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepin-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[1-(1H-imidazol-5-ylmethyl)-4-(naphthalene-1-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepin-2-yl]benzenesulfonamide
PubChem CID57047613
Molecular FormulaC30H27N5O3S
Molecular Weight537.65 g/mol
Exact Mass537.18
IUPAC NameN-[1-(1H-imidazol-5-ylmethyl)-4-(naphthalene-1-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepin-2-yl]benzenesulfonamide
SMILESO=C(c1cccc2ccccc12)N1Cc2ccccc2N(Cc2cnc[nH]2)C(NS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C30H27N5O3S/c36-30(27-15-8-11-22-9-4-6-14-26(22)27)34-18-23-10-5-7-16-28(23)35(19-24-17-31-21-32-24)29(20-34)33-39(37,38)25-12-2-1-3-13-25/h1-17,21,29,33H,18-20H2,(H,31,32)
InChIKeyORNKZQJRYXPENY-UHFFFAOYSA-N
XLogP4.53
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.65
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-imidazol-5-ylmethyl)-4-(naphthalene-1-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepin-2-yl]benzenesulfonamide?
The IUPAC name of N-[1-(1H-imidazol-5-ylmethyl)-4-(naphthalene-1-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepin-2-yl]benzenesulfonamide (CID 57047613) is N-[1-(1H-imidazol-5-ylmethyl)-4-(naphthalene-1-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepin-2-yl]benzenesulfonamide.
What is the SMILES notation for N-[1-(1H-imidazol-5-ylmethyl)-4-(naphthalene-1-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepin-2-yl]benzenesulfonamide?
The canonical SMILES for N-[1-(1H-imidazol-5-ylmethyl)-4-(naphthalene-1-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepin-2-yl]benzenesulfonamide is O=C(c1cccc2ccccc12)N1Cc2ccccc2N(Cc2cnc[nH]2)C(NS(=O)(=O)c2ccccc2)C1.
What is the InChIKey of N-[1-(1H-imidazol-5-ylmethyl)-4-(naphthalene-1-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepin-2-yl]benzenesulfonamide?
The InChIKey is ORNKZQJRYXPENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5O3S/c36-30(27-15-8-11-22-9-4-6-14-26(22)27)34-18-23-10-5-7-16-28(23)35(19-24-17-31-21-32-24)29(20-34)33-39(37,38)25-12-2-1-3-13-25/h1-17,21,29,33H,18-20H2,(H,31,32).
What are the key properties of N-[1-(1H-imidazol-5-ylmethyl)-4-(naphthalene-1-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepin-2-yl]benzenesulfonamide?
N-[1-(1H-imidazol-5-ylmethyl)-4-(naphthalene-1-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepin-2-yl]benzenesulfonamide has a molecular weight of 537.65 g/mol, XLogP of 4.53, 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-(naphthalene-1-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepin-2-yl]benzenesulfonamide is sourced from PubChem (CID 57047613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).