N-[4-[4-[2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]ethyl]piperazin-1-yl]phenyl]sulfonyl-4-methoxy-2,3-dihydro-1H-indene-1-carboxamide

C32H37N3O5S — CID 135309780

IUPACN-[4-[4-[2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]ethyl]piperazin-1-yl]phenyl]sulfonyl-4-methoxy-2,3-dihydro-1H-indene-1-carboxamide
SMILESCOc1cccc2c1CCC2C(=O)NS(=O)(=O)c1ccc(N2CCN(CC[C@@H]3OCCc4ccccc43)CC2)cc1
InChIInChI=1S/C32H37N3O5S/c1-39-30-8-4-7-27-28(30)13-14-29(27)32(36)33-41(37,38)25-11-9-24(10-12-25)35-20-18-34(19-21-35)17-15-31-26-6-3-2-5-23(26)16-22-40-31/h2-12,29,31H,13-22H2,1H3,(H,33,36)/t29?,31-/m0/s1
InChIKeyVSLQABJTSATVFF-RDFOUATCSA-N
MW575.73 g/mol
LogP4.06
Rot. Bonds8

About N-[4-[4-[2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]ethyl]piperazin-1-yl]phenyl]sulfonyl-4-methoxy-2,3-dihydro-1H-indene-1-carboxamide

N-[4-[4-[2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]ethyl]piperazin-1-yl]phenyl]sulfonyl-4-methoxy-2,3-dihydro-1H-indene-1-carboxamide (PubChem CID 135309780) has the molecular formula C32H37N3O5S and a molecular weight of 575.73 g/mol. Its IUPAC name is N-[4-[4-[2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]ethyl]piperazin-1-yl]phenyl]sulfonyl-4-methoxy-2,3-dihydro-1H-indene-1-carboxamide.

Molecular Properties

Compound NameN-[4-[4-[2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]ethyl]piperazin-1-yl]phenyl]sulfonyl-4-methoxy-2,3-dihydro-1H-indene-1-carboxamide
PubChem CID135309780
Molecular FormulaC32H37N3O5S
Molecular Weight575.73 g/mol
Exact Mass575.25
IUPAC NameN-[4-[4-[2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]ethyl]piperazin-1-yl]phenyl]sulfonyl-4-methoxy-2,3-dihydro-1H-indene-1-carboxamide
SMILESCOc1cccc2c1CCC2C(=O)NS(=O)(=O)c1ccc(N2CCN(CC[C@@H]3OCCc4ccccc43)CC2)cc1
InChIInChI=1S/C32H37N3O5S/c1-39-30-8-4-7-27-28(30)13-14-29(27)32(36)33-41(37,38)25-11-9-24(10-12-25)35-20-18-34(19-21-35)17-15-31-26-6-3-2-5-23(26)16-22-40-31/h2-12,29,31H,13-22H2,1H3,(H,33,36)/t29?,31-/m0/s1
InChIKeyVSLQABJTSATVFF-RDFOUATCSA-N
XLogP4.06
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.73
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[4-[4-[2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]ethyl]piperazin-1-yl]phenyl]sulfonyl-4-methoxy-2,3-dihydro-1H-indene-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]ethyl]piperazin-1-yl]phenyl]sulfonyl-4-methoxy-2,3-dihydro-1H-indene-1-carboxamide?
The IUPAC name of N-[4-[4-[2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]ethyl]piperazin-1-yl]phenyl]sulfonyl-4-methoxy-2,3-dihydro-1H-indene-1-carboxamide (CID 135309780) is N-[4-[4-[2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]ethyl]piperazin-1-yl]phenyl]sulfonyl-4-methoxy-2,3-dihydro-1H-indene-1-carboxamide.
What is the SMILES notation for N-[4-[4-[2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]ethyl]piperazin-1-yl]phenyl]sulfonyl-4-methoxy-2,3-dihydro-1H-indene-1-carboxamide?
The canonical SMILES for N-[4-[4-[2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]ethyl]piperazin-1-yl]phenyl]sulfonyl-4-methoxy-2,3-dihydro-1H-indene-1-carboxamide is COc1cccc2c1CCC2C(=O)NS(=O)(=O)c1ccc(N2CCN(CC[C@@H]3OCCc4ccccc43)CC2)cc1.
What is the InChIKey of N-[4-[4-[2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]ethyl]piperazin-1-yl]phenyl]sulfonyl-4-methoxy-2,3-dihydro-1H-indene-1-carboxamide?
The InChIKey is VSLQABJTSATVFF-RDFOUATCSA-N. The full InChI is InChI=1S/C32H37N3O5S/c1-39-30-8-4-7-27-28(30)13-14-29(27)32(36)33-41(37,38)25-11-9-24(10-12-25)35-20-18-34(19-21-35)17-15-31-26-6-3-2-5-23(26)16-22-40-31/h2-12,29,31H,13-22H2,1H3,(H,33,36)/t29?,31-/m0/s1.
What are the key properties of N-[4-[4-[2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]ethyl]piperazin-1-yl]phenyl]sulfonyl-4-methoxy-2,3-dihydro-1H-indene-1-carboxamide?
N-[4-[4-[2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]ethyl]piperazin-1-yl]phenyl]sulfonyl-4-methoxy-2,3-dihydro-1H-indene-1-carboxamide has a molecular weight of 575.73 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]ethyl]piperazin-1-yl]phenyl]sulfonyl-4-methoxy-2,3-dihydro-1H-indene-1-carboxamide is sourced from PubChem (CID 135309780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).