N-(benzenesulfonyl)-3-[(3S)-3-[(2S)-butan-2-yl]-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanamide

C28H28ClN3O4S — CID 169181090

IUPACN-(benzenesulfonyl)-3-[(3S)-3-[(2S)-butan-2-yl]-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanamide
SMILESCC[C@H](C)[C@@H]1N=C(c2ccccc2)c2cc(Cl)ccc2N(CCC(=O)NS(=O)(=O)c2ccccc2)C1=O
InChIInChI=1S/C28H28ClN3O4S/c1-3-19(2)26-28(34)32(17-16-25(33)31-37(35,36)22-12-8-5-9-13-22)24-15-14-21(29)18-23(24)27(30-26)20-10-6-4-7-11-20/h4-15,18-19,26H,3,16-17H2,1-2H3,(H,31,33)/t19-,26-/m0/s1
InChIKeyRYRGMEGZIDMZKY-SIBVEZHUSA-N
MW538.07 g/mol
LogP4.83
Rot. Bonds8

About N-(benzenesulfonyl)-3-[(3S)-3-[(2S)-butan-2-yl]-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanamide

N-(benzenesulfonyl)-3-[(3S)-3-[(2S)-butan-2-yl]-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanamide (PubChem CID 169181090) has the molecular formula C28H28ClN3O4S and a molecular weight of 538.07 g/mol. Its IUPAC name is N-(benzenesulfonyl)-3-[(3S)-3-[(2S)-butan-2-yl]-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-3-[(3S)-3-[(2S)-butan-2-yl]-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanamide
PubChem CID169181090
Molecular FormulaC28H28ClN3O4S
Molecular Weight538.07 g/mol
Exact Mass537.15
IUPAC NameN-(benzenesulfonyl)-3-[(3S)-3-[(2S)-butan-2-yl]-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanamide
SMILESCC[C@H](C)[C@@H]1N=C(c2ccccc2)c2cc(Cl)ccc2N(CCC(=O)NS(=O)(=O)c2ccccc2)C1=O
InChIInChI=1S/C28H28ClN3O4S/c1-3-19(2)26-28(34)32(17-16-25(33)31-37(35,36)22-12-8-5-9-13-22)24-15-14-21(29)18-23(24)27(30-26)20-10-6-4-7-11-20/h4-15,18-19,26H,3,16-17H2,1-2H3,(H,31,33)/t19-,26-/m0/s1
InChIKeyRYRGMEGZIDMZKY-SIBVEZHUSA-N
XLogP4.83
TPSA95.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.07
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-3-[(3S)-3-[(2S)-butan-2-yl]-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanamide?
The IUPAC name of N-(benzenesulfonyl)-3-[(3S)-3-[(2S)-butan-2-yl]-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanamide (CID 169181090) is N-(benzenesulfonyl)-3-[(3S)-3-[(2S)-butan-2-yl]-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanamide.
What is the SMILES notation for N-(benzenesulfonyl)-3-[(3S)-3-[(2S)-butan-2-yl]-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanamide?
The canonical SMILES for N-(benzenesulfonyl)-3-[(3S)-3-[(2S)-butan-2-yl]-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanamide is CC[C@H](C)[C@@H]1N=C(c2ccccc2)c2cc(Cl)ccc2N(CCC(=O)NS(=O)(=O)c2ccccc2)C1=O.
What is the InChIKey of N-(benzenesulfonyl)-3-[(3S)-3-[(2S)-butan-2-yl]-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanamide?
The InChIKey is RYRGMEGZIDMZKY-SIBVEZHUSA-N. The full InChI is InChI=1S/C28H28ClN3O4S/c1-3-19(2)26-28(34)32(17-16-25(33)31-37(35,36)22-12-8-5-9-13-22)24-15-14-21(29)18-23(24)27(30-26)20-10-6-4-7-11-20/h4-15,18-19,26H,3,16-17H2,1-2H3,(H,31,33)/t19-,26-/m0/s1.
What are the key properties of N-(benzenesulfonyl)-3-[(3S)-3-[(2S)-butan-2-yl]-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanamide?
N-(benzenesulfonyl)-3-[(3S)-3-[(2S)-butan-2-yl]-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanamide has a molecular weight of 538.07 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-3-[(3S)-3-[(2S)-butan-2-yl]-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanamide is sourced from PubChem (CID 169181090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).