(6S)-1-(6-methylpyridine-2-carbonyl)-4-methylsulfonyl-1,4-diazepane-6-carboxamide

C14H20N4O4S — CID 124950491

IUPAC(6S)-1-(6-methylpyridine-2-carbonyl)-4-methylsulfonyl-1,4-diazepane-6-carboxamide
SMILESCc1cccc(C(=O)N2CCN(S(C)(=O)=O)C[C@@H](C(N)=O)C2)n1
InChIInChI=1S/C14H20N4O4S/c1-10-4-3-5-12(16-10)14(20)17-6-7-18(23(2,21)22)9-11(8-17)13(15)19/h3-5,11H,6-9H2,1-2H3,(H2,15,19)/t11-/m0/s1
InChIKeyDCDVJZUNFSRCMI-NSHDSACASA-N
MW340.41 g/mol
LogP-0.79
Rot. Bonds3

About (6S)-1-(6-methylpyridine-2-carbonyl)-4-methylsulfonyl-1,4-diazepane-6-carboxamide

(6S)-1-(6-methylpyridine-2-carbonyl)-4-methylsulfonyl-1,4-diazepane-6-carboxamide (PubChem CID 124950491) has the molecular formula C14H20N4O4S and a molecular weight of 340.41 g/mol. Its IUPAC name is (6S)-1-(6-methylpyridine-2-carbonyl)-4-methylsulfonyl-1,4-diazepane-6-carboxamide.

Molecular Properties

Compound Name(6S)-1-(6-methylpyridine-2-carbonyl)-4-methylsulfonyl-1,4-diazepane-6-carboxamide
PubChem CID124950491
Molecular FormulaC14H20N4O4S
Molecular Weight340.41 g/mol
Exact Mass340.12
IUPAC Name(6S)-1-(6-methylpyridine-2-carbonyl)-4-methylsulfonyl-1,4-diazepane-6-carboxamide
SMILESCc1cccc(C(=O)N2CCN(S(C)(=O)=O)C[C@@H](C(N)=O)C2)n1
InChIInChI=1S/C14H20N4O4S/c1-10-4-3-5-12(16-10)14(20)17-6-7-18(23(2,21)22)9-11(8-17)13(15)19/h3-5,11H,6-9H2,1-2H3,(H2,15,19)/t11-/m0/s1
InChIKeyDCDVJZUNFSRCMI-NSHDSACASA-N
XLogP-0.79
TPSA113.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 5-0.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-1-(6-methylpyridine-2-carbonyl)-4-methylsulfonyl-1,4-diazepane-6-carboxamide?
The IUPAC name of (6S)-1-(6-methylpyridine-2-carbonyl)-4-methylsulfonyl-1,4-diazepane-6-carboxamide (CID 124950491) is (6S)-1-(6-methylpyridine-2-carbonyl)-4-methylsulfonyl-1,4-diazepane-6-carboxamide.
What is the SMILES notation for (6S)-1-(6-methylpyridine-2-carbonyl)-4-methylsulfonyl-1,4-diazepane-6-carboxamide?
The canonical SMILES for (6S)-1-(6-methylpyridine-2-carbonyl)-4-methylsulfonyl-1,4-diazepane-6-carboxamide is Cc1cccc(C(=O)N2CCN(S(C)(=O)=O)C[C@@H](C(N)=O)C2)n1.
What is the InChIKey of (6S)-1-(6-methylpyridine-2-carbonyl)-4-methylsulfonyl-1,4-diazepane-6-carboxamide?
The InChIKey is DCDVJZUNFSRCMI-NSHDSACASA-N. The full InChI is InChI=1S/C14H20N4O4S/c1-10-4-3-5-12(16-10)14(20)17-6-7-18(23(2,21)22)9-11(8-17)13(15)19/h3-5,11H,6-9H2,1-2H3,(H2,15,19)/t11-/m0/s1.
What are the key properties of (6S)-1-(6-methylpyridine-2-carbonyl)-4-methylsulfonyl-1,4-diazepane-6-carboxamide?
(6S)-1-(6-methylpyridine-2-carbonyl)-4-methylsulfonyl-1,4-diazepane-6-carboxamide has a molecular weight of 340.41 g/mol, XLogP of -0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-(6-methylpyridine-2-carbonyl)-4-methylsulfonyl-1,4-diazepane-6-carboxamide is sourced from PubChem (CID 124950491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).