3-[4-(3,3-dimethylbutanoyl)-1,4-diazepane-1-carbonyl]-N-[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]benzenesulfinamide

C30H37N5O4S — CID 167014046

IUPAC3-[4-(3,3-dimethylbutanoyl)-1,4-diazepane-1-carbonyl]-N-[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]benzenesulfinamide
SMILESCc1cccc(C)c1-c1cc(=O)[nH]c(NS(=O)c2cccc(C(=O)N3CCCN(C(=O)CC(C)(C)C)CC3)c2)n1
InChIInChI=1S/C30H37N5O4S/c1-20-9-6-10-21(2)27(20)24-18-25(36)32-29(31-24)33-40(39)23-12-7-11-22(17-23)28(38)35-14-8-13-34(15-16-35)26(37)19-30(3,4)5/h6-7,9-12,17-18H,8,13-16,19H2,1-5H3,(H2,31,32,33,36)
InChIKeyKEQCQCJLDRORPX-UHFFFAOYSA-N
MW563.72 g/mol
LogP4.30
Rot. Bonds6

About 3-[4-(3,3-dimethylbutanoyl)-1,4-diazepane-1-carbonyl]-N-[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]benzenesulfinamide

3-[4-(3,3-dimethylbutanoyl)-1,4-diazepane-1-carbonyl]-N-[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]benzenesulfinamide (PubChem CID 167014046) has the molecular formula C30H37N5O4S and a molecular weight of 563.72 g/mol. Its IUPAC name is 3-[4-(3,3-dimethylbutanoyl)-1,4-diazepane-1-carbonyl]-N-[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]benzenesulfinamide.

Molecular Properties

Compound Name3-[4-(3,3-dimethylbutanoyl)-1,4-diazepane-1-carbonyl]-N-[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]benzenesulfinamide
PubChem CID167014046
Molecular FormulaC30H37N5O4S
Molecular Weight563.72 g/mol
Exact Mass563.26
IUPAC Name3-[4-(3,3-dimethylbutanoyl)-1,4-diazepane-1-carbonyl]-N-[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]benzenesulfinamide
SMILESCc1cccc(C)c1-c1cc(=O)[nH]c(NS(=O)c2cccc(C(=O)N3CCCN(C(=O)CC(C)(C)C)CC3)c2)n1
InChIInChI=1S/C30H37N5O4S/c1-20-9-6-10-21(2)27(20)24-18-25(36)32-29(31-24)33-40(39)23-12-7-11-22(17-23)28(38)35-14-8-13-34(15-16-35)26(37)19-30(3,4)5/h6-7,9-12,17-18H,8,13-16,19H2,1-5H3,(H2,31,32,33,36)
InChIKeyKEQCQCJLDRORPX-UHFFFAOYSA-N
XLogP4.30
TPSA115.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.72
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]-3-(4-spiro[3.4]octan-2-yl-1,4-diazepane-1-carbonyl)benzenesulfonamide
CID 170667381
N-[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]-3-[4-(4-fluorocyclohexyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide
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3-(7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-N-[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]benzenesulfonamide
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1-[4-(4-ethoxy-3-methylbenzoyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
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3-[(7R)-4-benzyl-7-(2-methylpropyl)-1,4-diazepane-1-carbonyl]-N-[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]benzenesulfonamide;molecular hydrogen
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2-methoxy-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,3-dimethylbutanoyl)-1,4-diazepane-1-carbonyl]-N-[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]benzenesulfinamide?
The IUPAC name of 3-[4-(3,3-dimethylbutanoyl)-1,4-diazepane-1-carbonyl]-N-[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]benzenesulfinamide (CID 167014046) is 3-[4-(3,3-dimethylbutanoyl)-1,4-diazepane-1-carbonyl]-N-[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]benzenesulfinamide.
What is the SMILES notation for 3-[4-(3,3-dimethylbutanoyl)-1,4-diazepane-1-carbonyl]-N-[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]benzenesulfinamide?
The canonical SMILES for 3-[4-(3,3-dimethylbutanoyl)-1,4-diazepane-1-carbonyl]-N-[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]benzenesulfinamide is Cc1cccc(C)c1-c1cc(=O)[nH]c(NS(=O)c2cccc(C(=O)N3CCCN(C(=O)CC(C)(C)C)CC3)c2)n1.
What is the InChIKey of 3-[4-(3,3-dimethylbutanoyl)-1,4-diazepane-1-carbonyl]-N-[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]benzenesulfinamide?
The InChIKey is KEQCQCJLDRORPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O4S/c1-20-9-6-10-21(2)27(20)24-18-25(36)32-29(31-24)33-40(39)23-12-7-11-22(17-23)28(38)35-14-8-13-34(15-16-35)26(37)19-30(3,4)5/h6-7,9-12,17-18H,8,13-16,19H2,1-5H3,(H2,31,32,33,36).
What are the key properties of 3-[4-(3,3-dimethylbutanoyl)-1,4-diazepane-1-carbonyl]-N-[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]benzenesulfinamide?
3-[4-(3,3-dimethylbutanoyl)-1,4-diazepane-1-carbonyl]-N-[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]benzenesulfinamide has a molecular weight of 563.72 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,3-dimethylbutanoyl)-1,4-diazepane-1-carbonyl]-N-[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]benzenesulfinamide is sourced from PubChem (CID 167014046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).