trans-(1S,2S)-N-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide

C14H16ClN5O3S — CID 97339931

IUPACtrans-(1S,2S)-N-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide
SMILESO=C(NCCNS(=O)(=O)c1cccc(Cl)c1)[C@H]1C[C@@H]1c1ncn[nH]1
InChIInChI=1S/C14H16ClN5O3S/c15-9-2-1-3-10(6-9)24(22,23)19-5-4-16-14(21)12-7-11(12)13-17-8-18-20-13/h1-3,6,8,11-12,19H,4-5,7H2,(H,16,21)(H,17,18,20)/t11-,12-/m0/s1
InChIKeyMIIRPNLOWPWOIQ-RYUDHWBXSA-N
MW369.83 g/mol
LogP0.66
Rot. Bonds7

About trans-(1S,2S)-N-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide

trans-(1S,2S)-N-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide (PubChem CID 97339931) has the molecular formula C14H16ClN5O3S and a molecular weight of 369.83 g/mol. Its IUPAC name is trans-(1S,2S)-N-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide
PubChem CID97339931
Molecular FormulaC14H16ClN5O3S
Molecular Weight369.83 g/mol
Exact Mass369.07
IUPAC Nametrans-(1S,2S)-N-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide
SMILESO=C(NCCNS(=O)(=O)c1cccc(Cl)c1)[C@H]1C[C@@H]1c1ncn[nH]1
InChIInChI=1S/C14H16ClN5O3S/c15-9-2-1-3-10(6-9)24(22,23)19-5-4-16-14(21)12-7-11(12)13-17-8-18-20-13/h1-3,6,8,11-12,19H,4-5,7H2,(H,16,21)(H,17,18,20)/t11-,12-/m0/s1
InChIKeyMIIRPNLOWPWOIQ-RYUDHWBXSA-N
XLogP0.66
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.83
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide (CID 97339931) is trans-(1S,2S)-N-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide is O=C(NCCNS(=O)(=O)c1cccc(Cl)c1)[C@H]1C[C@@H]1c1ncn[nH]1.
What is the InChIKey of trans-(1S,2S)-N-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide?
The InChIKey is MIIRPNLOWPWOIQ-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H16ClN5O3S/c15-9-2-1-3-10(6-9)24(22,23)19-5-4-16-14(21)12-7-11(12)13-17-8-18-20-13/h1-3,6,8,11-12,19H,4-5,7H2,(H,16,21)(H,17,18,20)/t11-,12-/m0/s1.
What are the key properties of trans-(1S,2S)-N-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide?
trans-(1S,2S)-N-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide has a molecular weight of 369.83 g/mol, XLogP of 0.66, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 97339931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).