N-[8-[(3-chloro-4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide

C31H29ClF2N4O3S — CID 21358978

IUPACN-[8-[(3-chloro-4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide
SMILESCn1ccnc1CN(C(=O)C1CC1c1ccc(F)cc1)c1ccc2c(c1)C(NS(=O)(=O)c1ccc(F)c(Cl)c1)CCC2
InChIInChI=1S/C31H29ClF2N4O3S/c1-37-14-13-35-30(37)18-38(31(39)26-17-24(26)20-5-8-21(33)9-6-20)22-10-7-19-3-2-4-29(25(19)15-22)36-42(40,41)23-11-12-28(34)27(32)16-23/h5-16,24,26,29,36H,2-4,17-18H2,1H3
InChIKeyDQIADKHBHWROAE-UHFFFAOYSA-N
MW611.11 g/mol
LogP6.04
Rot. Bonds8

About N-[8-[(3-chloro-4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide

N-[8-[(3-chloro-4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide (PubChem CID 21358978) has the molecular formula C31H29ClF2N4O3S and a molecular weight of 611.11 g/mol. Its IUPAC name is N-[8-[(3-chloro-4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[8-[(3-chloro-4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide
PubChem CID21358978
Molecular FormulaC31H29ClF2N4O3S
Molecular Weight611.11 g/mol
Exact Mass610.16
IUPAC NameN-[8-[(3-chloro-4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide
SMILESCn1ccnc1CN(C(=O)C1CC1c1ccc(F)cc1)c1ccc2c(c1)C(NS(=O)(=O)c1ccc(F)c(Cl)c1)CCC2
InChIInChI=1S/C31H29ClF2N4O3S/c1-37-14-13-35-30(37)18-38(31(39)26-17-24(26)20-5-8-21(33)9-6-20)22-10-7-19-3-2-4-29(25(19)15-22)36-42(40,41)23-11-12-28(34)27(32)16-23/h5-16,24,26,29,36H,2-4,17-18H2,1H3
InChIKeyDQIADKHBHWROAE-UHFFFAOYSA-N
XLogP6.04
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.11
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[8-[(3-chloro-4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[8-[(3-chloro-4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide?
The IUPAC name of N-[8-[(3-chloro-4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide (CID 21358978) is N-[8-[(3-chloro-4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide.
What is the SMILES notation for N-[8-[(3-chloro-4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide?
The canonical SMILES for N-[8-[(3-chloro-4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide is Cn1ccnc1CN(C(=O)C1CC1c1ccc(F)cc1)c1ccc2c(c1)C(NS(=O)(=O)c1ccc(F)c(Cl)c1)CCC2.
What is the InChIKey of N-[8-[(3-chloro-4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide?
The InChIKey is DQIADKHBHWROAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClF2N4O3S/c1-37-14-13-35-30(37)18-38(31(39)26-17-24(26)20-5-8-21(33)9-6-20)22-10-7-19-3-2-4-29(25(19)15-22)36-42(40,41)23-11-12-28(34)27(32)16-23/h5-16,24,26,29,36H,2-4,17-18H2,1H3.
What are the key properties of N-[8-[(3-chloro-4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide?
N-[8-[(3-chloro-4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide has a molecular weight of 611.11 g/mol, XLogP of 6.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-[(3-chloro-4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 21358978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).