N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-3,3-dimethylbutanamide

C18H27ClN2O3S — CID 3525118

IUPACN-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl
InChIInChI=1S/C18H27ClN2O3S/c1-18(2,3)13-17(22)20-16-12-14(8-9-15(16)19)25(23,24)21-10-6-4-5-7-11-21/h8-9,12H,4-7,10-11,13H2,1-3H3,(H,20,22)
InChIKeyVVPBHPZFHOLWTG-UHFFFAOYSA-N
MW386.95 g/mol
LogP4.28
Rot. Bonds4

About N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-3,3-dimethylbutanamide

N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-3,3-dimethylbutanamide (PubChem CID 3525118) has the molecular formula C18H27ClN2O3S and a molecular weight of 386.95 g/mol. Its IUPAC name is N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-3,3-dimethylbutanamide
PubChem CID3525118
Molecular FormulaC18H27ClN2O3S
Molecular Weight386.95 g/mol
Exact Mass386.14
IUPAC NameN-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl
InChIInChI=1S/C18H27ClN2O3S/c1-18(2,3)13-17(22)20-16-12-14(8-9-15(16)19)25(23,24)21-10-6-4-5-7-11-21/h8-9,12H,4-7,10-11,13H2,1-3H3,(H,20,22)
InChIKeyVVPBHPZFHOLWTG-UHFFFAOYSA-N
XLogP4.28
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.95
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-3,3-dimethylbutanamide (CID 3525118) is N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl.
What is the InChIKey of N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-3,3-dimethylbutanamide?
The InChIKey is VVPBHPZFHOLWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN2O3S/c1-18(2,3)13-17(22)20-16-12-14(8-9-15(16)19)25(23,24)21-10-6-4-5-7-11-21/h8-9,12H,4-7,10-11,13H2,1-3H3,(H,20,22).
What are the key properties of N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-3,3-dimethylbutanamide?
N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-3,3-dimethylbutanamide has a molecular weight of 386.95 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 3525118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).