3-(6-methylheptan-2-ylcarbamoyl)benzenesulfonyl chloride

C15H22ClNO3S — CID 61470964

IUPAC3-(6-methylheptan-2-ylcarbamoyl)benzenesulfonyl chloride
SMILESCC(C)CCCC(C)NC(=O)c1cccc(S(=O)(=O)Cl)c1
InChIInChI=1S/C15H22ClNO3S/c1-11(2)6-4-7-12(3)17-15(18)13-8-5-9-14(10-13)21(16,19)20/h5,8-12H,4,6-7H2,1-3H3,(H,17,18)
InChIKeyBRIIFGXWQZFCFI-UHFFFAOYSA-N
MW331.87 g/mol
LogP3.56
Rot. Bonds7

About 3-(6-methylheptan-2-ylcarbamoyl)benzenesulfonyl chloride

3-(6-methylheptan-2-ylcarbamoyl)benzenesulfonyl chloride (PubChem CID 61470964) has the molecular formula C15H22ClNO3S and a molecular weight of 331.87 g/mol. Its IUPAC name is 3-(6-methylheptan-2-ylcarbamoyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name3-(6-methylheptan-2-ylcarbamoyl)benzenesulfonyl chloride
PubChem CID61470964
Molecular FormulaC15H22ClNO3S
Molecular Weight331.87 g/mol
Exact Mass331.10
IUPAC Name3-(6-methylheptan-2-ylcarbamoyl)benzenesulfonyl chloride
SMILESCC(C)CCCC(C)NC(=O)c1cccc(S(=O)(=O)Cl)c1
InChIInChI=1S/C15H22ClNO3S/c1-11(2)6-4-7-12(3)17-15(18)13-8-5-9-14(10-13)21(16,19)20/h5,8-12H,4,6-7H2,1-3H3,(H,17,18)
InChIKeyBRIIFGXWQZFCFI-UHFFFAOYSA-N
XLogP3.56
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-methylhexylcarbamoyl)benzenesulfonyl chloride
CID 113287469
3-(3-methylbutylcarbamoyl)benzenesulfonyl chloride
CID 18072891
3-[methoxy(methyl)sulfamoyl]-N-(6-methylheptan-2-yl)benzamide
CID 51204934
3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[(2S)-6-methylheptan-2-yl]benzamide
CID 25486199
3-carbamothioyl-N-(6-methylheptan-2-yl)benzamide
CID 61470968
3-(2-methoxyethylsulfamoyl)-N-(5-methylhexan-2-yl)benzamide
CID 134019674
methyl 2-[(3-chlorosulfonylbenzoyl)amino]-4-methylsulfonylbutanoate
CID 54122544
N-(6-methylheptan-2-yl)-4-sulfanylbenzamide
CID 107025136
4-[(3-ethylsulfonylbenzoyl)amino]pentanoic acid
CID 120534959
N-[(2R)-5-methylhexan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 7688948
3-(cyclopropanecarbonylamino)-N-(6-methylheptan-2-yl)benzamide
CID 51158620
3-chloro-N-(5-chloropentan-2-yl)benzamide
CID 114305976

Frequently Asked Questions

What is the IUPAC name of 3-(6-methylheptan-2-ylcarbamoyl)benzenesulfonyl chloride?
The IUPAC name of 3-(6-methylheptan-2-ylcarbamoyl)benzenesulfonyl chloride (CID 61470964) is 3-(6-methylheptan-2-ylcarbamoyl)benzenesulfonyl chloride.
What is the SMILES notation for 3-(6-methylheptan-2-ylcarbamoyl)benzenesulfonyl chloride?
The canonical SMILES for 3-(6-methylheptan-2-ylcarbamoyl)benzenesulfonyl chloride is CC(C)CCCC(C)NC(=O)c1cccc(S(=O)(=O)Cl)c1.
What is the InChIKey of 3-(6-methylheptan-2-ylcarbamoyl)benzenesulfonyl chloride?
The InChIKey is BRIIFGXWQZFCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO3S/c1-11(2)6-4-7-12(3)17-15(18)13-8-5-9-14(10-13)21(16,19)20/h5,8-12H,4,6-7H2,1-3H3,(H,17,18).
What are the key properties of 3-(6-methylheptan-2-ylcarbamoyl)benzenesulfonyl chloride?
3-(6-methylheptan-2-ylcarbamoyl)benzenesulfonyl chloride has a molecular weight of 331.87 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methylheptan-2-ylcarbamoyl)benzenesulfonyl chloride is sourced from PubChem (CID 61470964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).