N-[(1S,3R)-2,2-dimethyl-3-(4-sulfamoylcyclohexa-2,4-dien-1-yl)cyclopropyl]benzamide

C18H22N2O3S — CID 70888577

IUPACN-[(1S,3R)-2,2-dimethyl-3-(4-sulfamoylcyclohexa-2,4-dien-1-yl)cyclopropyl]benzamide
SMILESCC1(C)[C@@H](NC(=O)c2ccccc2)[C@@H]1C1C=CC(S(N)(=O)=O)=CC1
InChIInChI=1S/C18H22N2O3S/c1-18(2)15(12-8-10-14(11-9-12)24(19,22)23)16(18)20-17(21)13-6-4-3-5-7-13/h3-8,10-12,15-16H,9H2,1-2H3,(H,20,21)(H2,19,22,23)/t12?,15-,16-/m0/s1
InChIKeyKQPBSIDOXHIEFZ-KZMQIFKDSA-N
MW346.45 g/mol
LogP2.19
Rot. Bonds4

About N-[(1S,3R)-2,2-dimethyl-3-(4-sulfamoylcyclohexa-2,4-dien-1-yl)cyclopropyl]benzamide

N-[(1S,3R)-2,2-dimethyl-3-(4-sulfamoylcyclohexa-2,4-dien-1-yl)cyclopropyl]benzamide (PubChem CID 70888577) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is N-[(1S,3R)-2,2-dimethyl-3-(4-sulfamoylcyclohexa-2,4-dien-1-yl)cyclopropyl]benzamide.

Molecular Properties

Compound NameN-[(1S,3R)-2,2-dimethyl-3-(4-sulfamoylcyclohexa-2,4-dien-1-yl)cyclopropyl]benzamide
PubChem CID70888577
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC NameN-[(1S,3R)-2,2-dimethyl-3-(4-sulfamoylcyclohexa-2,4-dien-1-yl)cyclopropyl]benzamide
SMILESCC1(C)[C@@H](NC(=O)c2ccccc2)[C@@H]1C1C=CC(S(N)(=O)=O)=CC1
InChIInChI=1S/C18H22N2O3S/c1-18(2)15(12-8-10-14(11-9-12)24(19,22)23)16(18)20-17(21)13-6-4-3-5-7-13/h3-8,10-12,15-16H,9H2,1-2H3,(H,20,21)(H2,19,22,23)/t12?,15-,16-/m0/s1
InChIKeyKQPBSIDOXHIEFZ-KZMQIFKDSA-N
XLogP2.19
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R)-2,2-dimethyl-3-(4-sulfamoylcyclohexa-2,4-dien-1-yl)cyclopropyl]benzamide?
The IUPAC name of N-[(1S,3R)-2,2-dimethyl-3-(4-sulfamoylcyclohexa-2,4-dien-1-yl)cyclopropyl]benzamide (CID 70888577) is N-[(1S,3R)-2,2-dimethyl-3-(4-sulfamoylcyclohexa-2,4-dien-1-yl)cyclopropyl]benzamide.
What is the SMILES notation for N-[(1S,3R)-2,2-dimethyl-3-(4-sulfamoylcyclohexa-2,4-dien-1-yl)cyclopropyl]benzamide?
The canonical SMILES for N-[(1S,3R)-2,2-dimethyl-3-(4-sulfamoylcyclohexa-2,4-dien-1-yl)cyclopropyl]benzamide is CC1(C)[C@@H](NC(=O)c2ccccc2)[C@@H]1C1C=CC(S(N)(=O)=O)=CC1.
What is the InChIKey of N-[(1S,3R)-2,2-dimethyl-3-(4-sulfamoylcyclohexa-2,4-dien-1-yl)cyclopropyl]benzamide?
The InChIKey is KQPBSIDOXHIEFZ-KZMQIFKDSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-18(2)15(12-8-10-14(11-9-12)24(19,22)23)16(18)20-17(21)13-6-4-3-5-7-13/h3-8,10-12,15-16H,9H2,1-2H3,(H,20,21)(H2,19,22,23)/t12?,15-,16-/m0/s1.
What are the key properties of N-[(1S,3R)-2,2-dimethyl-3-(4-sulfamoylcyclohexa-2,4-dien-1-yl)cyclopropyl]benzamide?
N-[(1S,3R)-2,2-dimethyl-3-(4-sulfamoylcyclohexa-2,4-dien-1-yl)cyclopropyl]benzamide has a molecular weight of 346.45 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R)-2,2-dimethyl-3-(4-sulfamoylcyclohexa-2,4-dien-1-yl)cyclopropyl]benzamide is sourced from PubChem (CID 70888577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).