(6S)-1-benzyl-4-methylsulfonyl-1,4-diazepane-6-carboxamide

C14H21N3O3S — CID 125022147

IUPAC(6S)-1-benzyl-4-methylsulfonyl-1,4-diazepane-6-carboxamide
SMILESCS(=O)(=O)N1CCN(Cc2ccccc2)C[C@H](C(N)=O)C1
InChIInChI=1S/C14H21N3O3S/c1-21(19,20)17-8-7-16(10-13(11-17)14(15)18)9-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3,(H2,15,18)/t13-/m0/s1
InChIKeyYONXKRCQQHCSIX-ZDUSSCGKSA-N
MW311.41 g/mol
LogP-0.13
Rot. Bonds4

About (6S)-1-benzyl-4-methylsulfonyl-1,4-diazepane-6-carboxamide

(6S)-1-benzyl-4-methylsulfonyl-1,4-diazepane-6-carboxamide (PubChem CID 125022147) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is (6S)-1-benzyl-4-methylsulfonyl-1,4-diazepane-6-carboxamide.

Molecular Properties

Compound Name(6S)-1-benzyl-4-methylsulfonyl-1,4-diazepane-6-carboxamide
PubChem CID125022147
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name(6S)-1-benzyl-4-methylsulfonyl-1,4-diazepane-6-carboxamide
SMILESCS(=O)(=O)N1CCN(Cc2ccccc2)C[C@H](C(N)=O)C1
InChIInChI=1S/C14H21N3O3S/c1-21(19,20)17-8-7-16(10-13(11-17)14(15)18)9-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3,(H2,15,18)/t13-/m0/s1
InChIKeyYONXKRCQQHCSIX-ZDUSSCGKSA-N
XLogP-0.13
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methylsulfonyl-4-(2-phenylethyl)-1,4-diazepane-6-carboxamide
CID 155902002
1-[(2-methoxypyrimidin-5-yl)methyl]-4-methylsulfonyl-1,4-diazepane-6-carboxamide
CID 110098538
(6R)-1-methylsulfonyl-4-(pyridin-3-ylmethyl)-1,4-diazepane-6-carboxylic acid
CID 98229184
(4-benzylpiperazin-1-yl)-[(3R)-1-methylsulfonylpiperidin-3-yl]methanone
CID 7376452
(6S)-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-1,4-diazepane-6-carboxamide
CID 125016494
(3aR,6aR)-2-benzyl-5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 129355444
N-(1-benzylpiperidin-4-yl)-1-methylsulfonylpiperidine-3-carboxamide
CID 55556316
1,4-dibenzylpiperazine-2-carboxamide
CID 11392722
4-benzyl-2-methyl-1-methylsulfonylpiperazine
CID 72691051
(2S)-1-acetyl-4-benzylpiperazine-2-carboxamide
CID 95811257
1-acetyl-4-benzylpiperazine-2-carboxamide
CID 110250206
(6R)-1-acetyl-4-[(3-chlorophenyl)methyl]-1,4-diazepane-6-carboxamide
CID 125014572

Frequently Asked Questions

What is the IUPAC name of (6S)-1-benzyl-4-methylsulfonyl-1,4-diazepane-6-carboxamide?
The IUPAC name of (6S)-1-benzyl-4-methylsulfonyl-1,4-diazepane-6-carboxamide (CID 125022147) is (6S)-1-benzyl-4-methylsulfonyl-1,4-diazepane-6-carboxamide.
What is the SMILES notation for (6S)-1-benzyl-4-methylsulfonyl-1,4-diazepane-6-carboxamide?
The canonical SMILES for (6S)-1-benzyl-4-methylsulfonyl-1,4-diazepane-6-carboxamide is CS(=O)(=O)N1CCN(Cc2ccccc2)C[C@H](C(N)=O)C1.
What is the InChIKey of (6S)-1-benzyl-4-methylsulfonyl-1,4-diazepane-6-carboxamide?
The InChIKey is YONXKRCQQHCSIX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-21(19,20)17-8-7-16(10-13(11-17)14(15)18)9-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3,(H2,15,18)/t13-/m0/s1.
What are the key properties of (6S)-1-benzyl-4-methylsulfonyl-1,4-diazepane-6-carboxamide?
(6S)-1-benzyl-4-methylsulfonyl-1,4-diazepane-6-carboxamide has a molecular weight of 311.41 g/mol, XLogP of -0.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-benzyl-4-methylsulfonyl-1,4-diazepane-6-carboxamide is sourced from PubChem (CID 125022147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).