1-(azepan-1-yl)-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butan-1-one

C21H31N5O3S — CID 53077613

IUPAC1-(azepan-1-yl)-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butan-1-one
SMILESO=C(CCCn1nnc2cc(S(=O)(=O)N3CCCCC3)ccc21)N1CCCCCC1
InChIInChI=1S/C21H31N5O3S/c27-21(24-12-4-1-2-5-13-24)9-8-16-26-20-11-10-18(17-19(20)22-23-26)30(28,29)25-14-6-3-7-15-25/h10-11,17H,1-9,12-16H2
InChIKeyKNXHRIADNZZTFD-UHFFFAOYSA-N
MW433.58 g/mol
LogP2.79
Rot. Bonds6

About 1-(azepan-1-yl)-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butan-1-one

1-(azepan-1-yl)-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butan-1-one (PubChem CID 53077613) has the molecular formula C21H31N5O3S and a molecular weight of 433.58 g/mol. Its IUPAC name is 1-(azepan-1-yl)-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butan-1-one
PubChem CID53077613
Molecular FormulaC21H31N5O3S
Molecular Weight433.58 g/mol
Exact Mass433.21
IUPAC Name1-(azepan-1-yl)-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butan-1-one
SMILESO=C(CCCn1nnc2cc(S(=O)(=O)N3CCCCC3)ccc21)N1CCCCCC1
InChIInChI=1S/C21H31N5O3S/c27-21(24-12-4-1-2-5-13-24)9-8-16-26-20-11-10-18(17-19(20)22-23-26)30(28,29)25-14-6-3-7-15-25/h10-11,17H,1-9,12-16H2
InChIKeyKNXHRIADNZZTFD-UHFFFAOYSA-N
XLogP2.79
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.58
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-methylpiperidin-1-yl)-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butan-1-one
CID 53028639
N-ethyl-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide
CID 53077659
N-cycloheptyl-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide
CID 53077600
N-propyl-4-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)butanamide
CID 53077547
1-(4-benzylpiperidin-1-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propan-1-one
CID 53064350
N-[2-(dimethylamino)ethyl]-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide
CID 53077605
N-(4-ethylphenyl)-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide
CID 53077608
N-naphthalen-2-yl-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide
CID 53084977
N-(3-pyrrolidin-1-ylpropyl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
CID 53064377
N-[2-(cyclohexen-1-yl)ethyl]-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide
CID 53077652
N-(2-chlorophenyl)-3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
CID 53064382
N-[[(2R)-oxolan-2-yl]methyl]-4-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)butanamide
CID 97043853

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butan-1-one?
The IUPAC name of 1-(azepan-1-yl)-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butan-1-one (CID 53077613) is 1-(azepan-1-yl)-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butan-1-one is O=C(CCCn1nnc2cc(S(=O)(=O)N3CCCCC3)ccc21)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butan-1-one?
The InChIKey is KNXHRIADNZZTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O3S/c27-21(24-12-4-1-2-5-13-24)9-8-16-26-20-11-10-18(17-19(20)22-23-26)30(28,29)25-14-6-3-7-15-25/h10-11,17H,1-9,12-16H2.
What are the key properties of 1-(azepan-1-yl)-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butan-1-one?
1-(azepan-1-yl)-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butan-1-one has a molecular weight of 433.58 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butan-1-one is sourced from PubChem (CID 53077613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).