3-(benzylsulfonylamino)-N-[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]benzamide

C20H25N5O4S — CID 100980382

IUPAC3-(benzylsulfonylamino)-N-[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]benzamide
SMILES[H]/N=C(\N)N1CCC[C@H](NC(=O)c2cccc(NS(=O)(=O)Cc3ccccc3)c2)C1O
InChIInChI=1S/C20H25N5O4S/c21-20(22)25-11-5-10-17(19(25)27)23-18(26)15-8-4-9-16(12-15)24-30(28,29)13-14-6-2-1-3-7-14/h1-4,6-9,12,17,19,24,27H,5,10-11,13H2,(H3,21,22)(H,23,26)/t17-,19?/m0/s1
InChIKeyJOVZERHGHUGIKF-KKFHFHRHSA-N
MW431.52 g/mol
LogP1.03
Rot. Bonds6

About 3-(benzylsulfonylamino)-N-[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]benzamide

3-(benzylsulfonylamino)-N-[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]benzamide (PubChem CID 100980382) has the molecular formula C20H25N5O4S and a molecular weight of 431.52 g/mol. Its IUPAC name is 3-(benzylsulfonylamino)-N-[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]benzamide.

Molecular Properties

Compound Name3-(benzylsulfonylamino)-N-[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]benzamide
PubChem CID100980382
Molecular FormulaC20H25N5O4S
Molecular Weight431.52 g/mol
Exact Mass431.16
IUPAC Name3-(benzylsulfonylamino)-N-[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]benzamide
SMILES[H]/N=C(\N)N1CCC[C@H](NC(=O)c2cccc(NS(=O)(=O)Cc3ccccc3)c2)C1O
InChIInChI=1S/C20H25N5O4S/c21-20(22)25-11-5-10-17(19(25)27)23-18(26)15-8-4-9-16(12-15)24-30(28,29)13-14-6-2-1-3-7-14/h1-4,6-9,12,17,19,24,27H,5,10-11,13H2,(H3,21,22)(H,23,26)/t17-,19?/m0/s1
InChIKeyJOVZERHGHUGIKF-KKFHFHRHSA-N
XLogP1.03
TPSA148.61 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 51.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(benzylsulfonylamino)-N-[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]benzamide?
The IUPAC name of 3-(benzylsulfonylamino)-N-[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]benzamide (CID 100980382) is 3-(benzylsulfonylamino)-N-[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]benzamide.
What is the SMILES notation for 3-(benzylsulfonylamino)-N-[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]benzamide?
The canonical SMILES for 3-(benzylsulfonylamino)-N-[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]benzamide is [H]/N=C(\N)N1CCC[C@H](NC(=O)c2cccc(NS(=O)(=O)Cc3ccccc3)c2)C1O.
What is the InChIKey of 3-(benzylsulfonylamino)-N-[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]benzamide?
The InChIKey is JOVZERHGHUGIKF-KKFHFHRHSA-N. The full InChI is InChI=1S/C20H25N5O4S/c21-20(22)25-11-5-10-17(19(25)27)23-18(26)15-8-4-9-16(12-15)24-30(28,29)13-14-6-2-1-3-7-14/h1-4,6-9,12,17,19,24,27H,5,10-11,13H2,(H3,21,22)(H,23,26)/t17-,19?/m0/s1.
What are the key properties of 3-(benzylsulfonylamino)-N-[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]benzamide?
3-(benzylsulfonylamino)-N-[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]benzamide has a molecular weight of 431.52 g/mol, XLogP of 1.03, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylsulfonylamino)-N-[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]benzamide is sourced from PubChem (CID 100980382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).