N-cyclopropyl-3-(1,1-difluoroethyl)-N-[1-[2-(3,4-dihydro-2H-azepin-4-ylmethyl)benzoyl]piperidin-4-yl]benzenesulfonamide

C30H35F2N3O3S — CID 162583303

IUPACN-cyclopropyl-3-(1,1-difluoroethyl)-N-[1-[2-(3,4-dihydro-2H-azepin-4-ylmethyl)benzoyl]piperidin-4-yl]benzenesulfonamide
SMILESCC(F)(F)c1cccc(S(=O)(=O)N(C2CC2)C2CCN(C(=O)c3ccccc3CC3C=CC=NCC3)CC2)c1
InChIInChI=1S/C30H35F2N3O3S/c1-30(31,32)24-8-4-9-27(21-24)39(37,38)35(25-11-12-25)26-14-18-34(19-15-26)29(36)28-10-3-2-7-23(28)20-22-6-5-16-33-17-13-22/h2-10,16,21-22,25-26H,11-15,17-20H2,1H3
InChIKeySQZDNHUPMBOMQZ-UHFFFAOYSA-N
MW555.69 g/mol
LogP5.45
Rot. Bonds8

About N-cyclopropyl-3-(1,1-difluoroethyl)-N-[1-[2-(3,4-dihydro-2H-azepin-4-ylmethyl)benzoyl]piperidin-4-yl]benzenesulfonamide

N-cyclopropyl-3-(1,1-difluoroethyl)-N-[1-[2-(3,4-dihydro-2H-azepin-4-ylmethyl)benzoyl]piperidin-4-yl]benzenesulfonamide (PubChem CID 162583303) has the molecular formula C30H35F2N3O3S and a molecular weight of 555.69 g/mol. Its IUPAC name is N-cyclopropyl-3-(1,1-difluoroethyl)-N-[1-[2-(3,4-dihydro-2H-azepin-4-ylmethyl)benzoyl]piperidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-cyclopropyl-3-(1,1-difluoroethyl)-N-[1-[2-(3,4-dihydro-2H-azepin-4-ylmethyl)benzoyl]piperidin-4-yl]benzenesulfonamide
PubChem CID162583303
Molecular FormulaC30H35F2N3O3S
Molecular Weight555.69 g/mol
Exact Mass555.24
IUPAC NameN-cyclopropyl-3-(1,1-difluoroethyl)-N-[1-[2-(3,4-dihydro-2H-azepin-4-ylmethyl)benzoyl]piperidin-4-yl]benzenesulfonamide
SMILESCC(F)(F)c1cccc(S(=O)(=O)N(C2CC2)C2CCN(C(=O)c3ccccc3CC3C=CC=NCC3)CC2)c1
InChIInChI=1S/C30H35F2N3O3S/c1-30(31,32)24-8-4-9-27(21-24)39(37,38)35(25-11-12-25)26-14-18-34(19-15-26)29(36)28-10-3-2-7-23(28)20-22-6-5-16-33-17-13-22/h2-10,16,21-22,25-26H,11-15,17-20H2,1H3
InChIKeySQZDNHUPMBOMQZ-UHFFFAOYSA-N
XLogP5.45
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.69
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-(1,1-difluoroethyl)-N-[1-[2-(3,4-dihydro-2H-azepin-4-ylmethyl)benzoyl]piperidin-4-yl]benzenesulfonamide?
The IUPAC name of N-cyclopropyl-3-(1,1-difluoroethyl)-N-[1-[2-(3,4-dihydro-2H-azepin-4-ylmethyl)benzoyl]piperidin-4-yl]benzenesulfonamide (CID 162583303) is N-cyclopropyl-3-(1,1-difluoroethyl)-N-[1-[2-(3,4-dihydro-2H-azepin-4-ylmethyl)benzoyl]piperidin-4-yl]benzenesulfonamide.
What is the SMILES notation for N-cyclopropyl-3-(1,1-difluoroethyl)-N-[1-[2-(3,4-dihydro-2H-azepin-4-ylmethyl)benzoyl]piperidin-4-yl]benzenesulfonamide?
The canonical SMILES for N-cyclopropyl-3-(1,1-difluoroethyl)-N-[1-[2-(3,4-dihydro-2H-azepin-4-ylmethyl)benzoyl]piperidin-4-yl]benzenesulfonamide is CC(F)(F)c1cccc(S(=O)(=O)N(C2CC2)C2CCN(C(=O)c3ccccc3CC3C=CC=NCC3)CC2)c1.
What is the InChIKey of N-cyclopropyl-3-(1,1-difluoroethyl)-N-[1-[2-(3,4-dihydro-2H-azepin-4-ylmethyl)benzoyl]piperidin-4-yl]benzenesulfonamide?
The InChIKey is SQZDNHUPMBOMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F2N3O3S/c1-30(31,32)24-8-4-9-27(21-24)39(37,38)35(25-11-12-25)26-14-18-34(19-15-26)29(36)28-10-3-2-7-23(28)20-22-6-5-16-33-17-13-22/h2-10,16,21-22,25-26H,11-15,17-20H2,1H3.
What are the key properties of N-cyclopropyl-3-(1,1-difluoroethyl)-N-[1-[2-(3,4-dihydro-2H-azepin-4-ylmethyl)benzoyl]piperidin-4-yl]benzenesulfonamide?
N-cyclopropyl-3-(1,1-difluoroethyl)-N-[1-[2-(3,4-dihydro-2H-azepin-4-ylmethyl)benzoyl]piperidin-4-yl]benzenesulfonamide has a molecular weight of 555.69 g/mol, XLogP of 5.45, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-(1,1-difluoroethyl)-N-[1-[2-(3,4-dihydro-2H-azepin-4-ylmethyl)benzoyl]piperidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 162583303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).