N-propyl-N-[[(2R)-4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]pyridine-3-sulfonamide

C26H31F3N4O5S3 — CID 66582654

IUPACN-propyl-N-[[(2R)-4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]pyridine-3-sulfonamide
SMILESCCCN(C[C@@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(C(C)(O)C(F)(F)F)cc1)S(=O)(=O)c1cccnc1
InChIInChI=1S/C26H31F3N4O5S3/c1-3-13-31(40(35,36)23-6-4-12-30-17-23)18-22-19-32(41(37,38)24-7-5-16-39-24)14-15-33(22)21-10-8-20(9-11-21)25(2,34)26(27,28)29/h4-12,16-17,22,34H,3,13-15,18-19H2,1-2H3/t22-,25?/m1/s1
InChIKeyAOYAKAHNEKSOAR-UFUCKMQHSA-N
MW632.75 g/mol
LogP3.89
Rot. Bonds10

About N-propyl-N-[[(2R)-4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]pyridine-3-sulfonamide

N-propyl-N-[[(2R)-4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]pyridine-3-sulfonamide (PubChem CID 66582654) has the molecular formula C26H31F3N4O5S3 and a molecular weight of 632.75 g/mol. Its IUPAC name is N-propyl-N-[[(2R)-4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-propyl-N-[[(2R)-4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]pyridine-3-sulfonamide
PubChem CID66582654
Molecular FormulaC26H31F3N4O5S3
Molecular Weight632.75 g/mol
Exact Mass632.14
IUPAC NameN-propyl-N-[[(2R)-4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]pyridine-3-sulfonamide
SMILESCCCN(C[C@@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(C(C)(O)C(F)(F)F)cc1)S(=O)(=O)c1cccnc1
InChIInChI=1S/C26H31F3N4O5S3/c1-3-13-31(40(35,36)23-6-4-12-30-17-23)18-22-19-32(41(37,38)24-7-5-16-39-24)14-15-33(22)21-10-8-20(9-11-21)25(2,34)26(27,28)29/h4-12,16-17,22,34H,3,13-15,18-19H2,1-2H3/t22-,25?/m1/s1
InChIKeyAOYAKAHNEKSOAR-UFUCKMQHSA-N
XLogP3.89
TPSA111.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.75
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-propyl-N-[[(2R)-4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]pyridine-3-sulfonamide?
The IUPAC name of N-propyl-N-[[(2R)-4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]pyridine-3-sulfonamide (CID 66582654) is N-propyl-N-[[(2R)-4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]pyridine-3-sulfonamide.
What is the SMILES notation for N-propyl-N-[[(2R)-4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]pyridine-3-sulfonamide?
The canonical SMILES for N-propyl-N-[[(2R)-4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]pyridine-3-sulfonamide is CCCN(C[C@@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(C(C)(O)C(F)(F)F)cc1)S(=O)(=O)c1cccnc1.
What is the InChIKey of N-propyl-N-[[(2R)-4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]pyridine-3-sulfonamide?
The InChIKey is AOYAKAHNEKSOAR-UFUCKMQHSA-N. The full InChI is InChI=1S/C26H31F3N4O5S3/c1-3-13-31(40(35,36)23-6-4-12-30-17-23)18-22-19-32(41(37,38)24-7-5-16-39-24)14-15-33(22)21-10-8-20(9-11-21)25(2,34)26(27,28)29/h4-12,16-17,22,34H,3,13-15,18-19H2,1-2H3/t22-,25?/m1/s1.
What are the key properties of N-propyl-N-[[(2R)-4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]pyridine-3-sulfonamide?
N-propyl-N-[[(2R)-4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]pyridine-3-sulfonamide has a molecular weight of 632.75 g/mol, XLogP of 3.89, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-N-[[(2R)-4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]pyridine-3-sulfonamide is sourced from PubChem (CID 66582654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).