N-(3-methyl-4-propan-2-ylphenyl)-3-[1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]benzenesulfonamide

C27H39N3O2S — CID 44526080

IUPACN-(3-methyl-4-propan-2-ylphenyl)-3-[1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]benzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2cccc(C(C)N3CCC(N4CCCC4)CC3)c2)ccc1C(C)C
InChIInChI=1S/C27H39N3O2S/c1-20(2)27-11-10-24(18-21(27)3)28-33(31,32)26-9-7-8-23(19-26)22(4)29-16-12-25(13-17-29)30-14-5-6-15-30/h7-11,18-20,22,25,28H,5-6,12-17H2,1-4H3
InChIKeyOTPODGZSHMTCLX-UHFFFAOYSA-N
MW469.70 g/mol
LogP5.54
Rot. Bonds7

About N-(3-methyl-4-propan-2-ylphenyl)-3-[1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]benzenesulfonamide

N-(3-methyl-4-propan-2-ylphenyl)-3-[1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]benzenesulfonamide (PubChem CID 44526080) has the molecular formula C27H39N3O2S and a molecular weight of 469.70 g/mol. Its IUPAC name is N-(3-methyl-4-propan-2-ylphenyl)-3-[1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(3-methyl-4-propan-2-ylphenyl)-3-[1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]benzenesulfonamide
PubChem CID44526080
Molecular FormulaC27H39N3O2S
Molecular Weight469.70 g/mol
Exact Mass469.28
IUPAC NameN-(3-methyl-4-propan-2-ylphenyl)-3-[1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]benzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2cccc(C(C)N3CCC(N4CCCC4)CC3)c2)ccc1C(C)C
InChIInChI=1S/C27H39N3O2S/c1-20(2)27-11-10-24(18-21(27)3)28-33(31,32)26-9-7-8-23(19-26)22(4)29-16-12-25(13-17-29)30-14-5-6-15-30/h7-11,18-20,22,25,28H,5-6,12-17H2,1-4H3
InChIKeyOTPODGZSHMTCLX-UHFFFAOYSA-N
XLogP5.54
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.70
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-4-propan-2-ylphenyl)-3-[1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]benzenesulfonamide?
The IUPAC name of N-(3-methyl-4-propan-2-ylphenyl)-3-[1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]benzenesulfonamide (CID 44526080) is N-(3-methyl-4-propan-2-ylphenyl)-3-[1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for N-(3-methyl-4-propan-2-ylphenyl)-3-[1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]benzenesulfonamide?
The canonical SMILES for N-(3-methyl-4-propan-2-ylphenyl)-3-[1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]benzenesulfonamide is Cc1cc(NS(=O)(=O)c2cccc(C(C)N3CCC(N4CCCC4)CC3)c2)ccc1C(C)C.
What is the InChIKey of N-(3-methyl-4-propan-2-ylphenyl)-3-[1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]benzenesulfonamide?
The InChIKey is OTPODGZSHMTCLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O2S/c1-20(2)27-11-10-24(18-21(27)3)28-33(31,32)26-9-7-8-23(19-26)22(4)29-16-12-25(13-17-29)30-14-5-6-15-30/h7-11,18-20,22,25,28H,5-6,12-17H2,1-4H3.
What are the key properties of N-(3-methyl-4-propan-2-ylphenyl)-3-[1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]benzenesulfonamide?
N-(3-methyl-4-propan-2-ylphenyl)-3-[1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]benzenesulfonamide has a molecular weight of 469.70 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-4-propan-2-ylphenyl)-3-[1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 44526080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).