1-[3-chloro-4-(cyclopropylsulfonylamino)-N-prop-2-ynoylanilino]cyclohexane-1-carboxamide

C19H22ClN3O4S — CID 170769313

IUPAC1-[3-chloro-4-(cyclopropylsulfonylamino)-N-prop-2-ynoylanilino]cyclohexane-1-carboxamide
SMILESC#CC(=O)N(c1ccc(NS(=O)(=O)C2CC2)c(Cl)c1)C1(C(N)=O)CCCCC1
InChIInChI=1S/C19H22ClN3O4S/c1-2-17(24)23(19(18(21)25)10-4-3-5-11-19)13-6-9-16(15(20)12-13)22-28(26,27)14-7-8-14/h1,6,9,12,14,22H,3-5,7-8,10-11H2,(H2,21,25)
InChIKeyVEMKFHRCPBDRAQ-UHFFFAOYSA-N
MW423.92 g/mol
LogP2.40
Rot. Bonds6

About 1-[3-chloro-4-(cyclopropylsulfonylamino)-N-prop-2-ynoylanilino]cyclohexane-1-carboxamide

1-[3-chloro-4-(cyclopropylsulfonylamino)-N-prop-2-ynoylanilino]cyclohexane-1-carboxamide (PubChem CID 170769313) has the molecular formula C19H22ClN3O4S and a molecular weight of 423.92 g/mol. Its IUPAC name is 1-[3-chloro-4-(cyclopropylsulfonylamino)-N-prop-2-ynoylanilino]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-[3-chloro-4-(cyclopropylsulfonylamino)-N-prop-2-ynoylanilino]cyclohexane-1-carboxamide
PubChem CID170769313
Molecular FormulaC19H22ClN3O4S
Molecular Weight423.92 g/mol
Exact Mass423.10
IUPAC Name1-[3-chloro-4-(cyclopropylsulfonylamino)-N-prop-2-ynoylanilino]cyclohexane-1-carboxamide
SMILESC#CC(=O)N(c1ccc(NS(=O)(=O)C2CC2)c(Cl)c1)C1(C(N)=O)CCCCC1
InChIInChI=1S/C19H22ClN3O4S/c1-2-17(24)23(19(18(21)25)10-4-3-5-11-19)13-6-9-16(15(20)12-13)22-28(26,27)14-7-8-14/h1,6,9,12,14,22H,3-5,7-8,10-11H2,(H2,21,25)
InChIKeyVEMKFHRCPBDRAQ-UHFFFAOYSA-N
XLogP2.40
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.92
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-chloro-4-(cyclobutylsulfinylamino)-N-prop-2-ynoylanilino]cyclohexane-1-carboxylic acid
CID 171848875
1-[3-chloro-4-(3,3-dimethylcyclobutyl)oxy-N-prop-2-ynoylanilino]cyclopentane-1-carboxamide
CID 170769027
4-[3-chloro-4-[(2-methylpropan-2-yl)oxy]-N-prop-2-ynoylanilino]oxane-4-carboxamide
CID 170769346
3-chloro-4-(cyclopropylsulfonylamino)benzoic acid
CID 64552202
1-[(1-cyclopropylpyrazol-3-yl)-prop-2-ynoylamino]cyclopentane-1-carboxamide
CID 170769318
3-chloro-4-(cyclohexylsulfonylamino)-N'-hydroxybenzenecarboximidamide
CID 107810036
[1-[3-chloro-4-[(2-methylpropan-2-yl)oxy]-N-prop-2-ynoylanilino]cyclopentanecarbonyl]oxidanium
CID 171849146
N-(2-chloro-4-cyanophenyl)cyclopropanesulfonamide
CID 104693388
1-[3-chloro-4-(6-methoxyspiro[3.3]heptan-2-yl)oxy-N-prop-2-ynoylanilino]cyclopentane-1-carboxylic acid
CID 171848867
1-[3-chloro-N-prop-2-ynoyl-4-[[1-(trifluoromethyl)cyclopropyl]methoxy]anilino]cyclopentane-1-carboxylic acid
CID 171848827
4-[3-(fluoromethyl)-4-methyl-N-prop-2-ynoylanilino]oxane-4-carboxamide
CID 170769113
3-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]oxane-3-carboxylic acid
CID 171848696

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(cyclopropylsulfonylamino)-N-prop-2-ynoylanilino]cyclohexane-1-carboxamide?
The IUPAC name of 1-[3-chloro-4-(cyclopropylsulfonylamino)-N-prop-2-ynoylanilino]cyclohexane-1-carboxamide (CID 170769313) is 1-[3-chloro-4-(cyclopropylsulfonylamino)-N-prop-2-ynoylanilino]cyclohexane-1-carboxamide.
What is the SMILES notation for 1-[3-chloro-4-(cyclopropylsulfonylamino)-N-prop-2-ynoylanilino]cyclohexane-1-carboxamide?
The canonical SMILES for 1-[3-chloro-4-(cyclopropylsulfonylamino)-N-prop-2-ynoylanilino]cyclohexane-1-carboxamide is C#CC(=O)N(c1ccc(NS(=O)(=O)C2CC2)c(Cl)c1)C1(C(N)=O)CCCCC1.
What is the InChIKey of 1-[3-chloro-4-(cyclopropylsulfonylamino)-N-prop-2-ynoylanilino]cyclohexane-1-carboxamide?
The InChIKey is VEMKFHRCPBDRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O4S/c1-2-17(24)23(19(18(21)25)10-4-3-5-11-19)13-6-9-16(15(20)12-13)22-28(26,27)14-7-8-14/h1,6,9,12,14,22H,3-5,7-8,10-11H2,(H2,21,25).
What are the key properties of 1-[3-chloro-4-(cyclopropylsulfonylamino)-N-prop-2-ynoylanilino]cyclohexane-1-carboxamide?
1-[3-chloro-4-(cyclopropylsulfonylamino)-N-prop-2-ynoylanilino]cyclohexane-1-carboxamide has a molecular weight of 423.92 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(cyclopropylsulfonylamino)-N-prop-2-ynoylanilino]cyclohexane-1-carboxamide is sourced from PubChem (CID 170769313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).