4-(azepan-1-ylsulfonyl)-N-pyridin-3-ylbenzamide

C18H21N3O3S — CID 2540422

IUPAC4-(azepan-1-ylsulfonyl)-N-pyridin-3-ylbenzamide
SMILESO=C(Nc1cccnc1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C18H21N3O3S/c22-18(20-16-6-5-11-19-14-16)15-7-9-17(10-8-15)25(23,24)21-12-3-1-2-4-13-21/h5-11,14H,1-4,12-13H2,(H,20,22)
InChIKeyAUSZFLYGOZZSSW-UHFFFAOYSA-N
MW359.45 g/mol
LogP2.90
Rot. Bonds4

About 4-(azepan-1-ylsulfonyl)-N-pyridin-3-ylbenzamide

4-(azepan-1-ylsulfonyl)-N-pyridin-3-ylbenzamide (PubChem CID 2540422) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-pyridin-3-ylbenzamide.

Molecular Properties

Compound Name4-(azepan-1-ylsulfonyl)-N-pyridin-3-ylbenzamide
PubChem CID2540422
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name4-(azepan-1-ylsulfonyl)-N-pyridin-3-ylbenzamide
SMILESO=C(Nc1cccnc1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C18H21N3O3S/c22-18(20-16-6-5-11-19-14-16)15-7-9-17(10-8-15)25(23,24)21-12-3-1-2-4-13-21/h5-11,14H,1-4,12-13H2,(H,20,22)
InChIKeyAUSZFLYGOZZSSW-UHFFFAOYSA-N
XLogP2.90
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Stf-31
CID 984333
4-Acetyl-N-pyridin-3-ylmethyl-benzenesulfonamide
CID 746813
4-Pentyl-N-pyridin-3-yl-benzamide
CID 2796370
4-butyl-N-(pyridin-3-yl)benzamide
CID 4286311
Tubulin inhibitor 11
CID 139369407
N-(3-pyridyl)[3-(pyrrolidinylsulfonyl)phenyl]carboxamide
CID 711634
4-fluoro-N-(3-pyridinyl)benzamide
CID 1118253
4-octyl-N-pyridin-3-ylbenzamide
CID 44450380
4-decyl-N-pyridin-3-ylbenzamide
CID 44450381
Sulfonamide deriv., 7h
CID 44520904
Sulfonamide deriv., 7i
CID 44520905
Piperazine moiety, 6
CID 57339813

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-N-pyridin-3-ylbenzamide?
The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-pyridin-3-ylbenzamide (CID 2540422) is 4-(azepan-1-ylsulfonyl)-N-pyridin-3-ylbenzamide.
What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N-pyridin-3-ylbenzamide?
The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-pyridin-3-ylbenzamide is O=C(Nc1cccnc1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N-pyridin-3-ylbenzamide?
The InChIKey is AUSZFLYGOZZSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c22-18(20-16-6-5-11-19-14-16)15-7-9-17(10-8-15)25(23,24)21-12-3-1-2-4-13-21/h5-11,14H,1-4,12-13H2,(H,20,22).
What are the key properties of 4-(azepan-1-ylsulfonyl)-N-pyridin-3-ylbenzamide?
4-(azepan-1-ylsulfonyl)-N-pyridin-3-ylbenzamide has a molecular weight of 359.45 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylsulfonyl)-N-pyridin-3-ylbenzamide is sourced from PubChem (CID 2540422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).