6-chloro-2-[[(3R)-3-[4-(dimethylamino)-N-sulfinoanilino]butyl]sulfamoyl]-3,4-dihydro-1H-isoquinoline

C21H29ClN4O4S2 — CID 175575823

IUPAC6-chloro-2-[[(3R)-3-[4-(dimethylamino)-N-sulfinoanilino]butyl]sulfamoyl]-3,4-dihydro-1H-isoquinoline
SMILESC[C@H](CCNS(=O)(=O)N1CCc2cc(Cl)ccc2C1)N(c1ccc(N(C)C)cc1)S(=O)O
InChIInChI=1S/C21H29ClN4O4S2/c1-16(26(31(27)28)21-8-6-20(7-9-21)24(2)3)10-12-23-32(29,30)25-13-11-17-14-19(22)5-4-18(17)15-25/h4-9,14,16,23H,10-13,15H2,1-3H3,(H,27,28)/t16-/m1/s1
InChIKeyQUWFIBHNXHPVHX-MRXNPFEDSA-N
MW501.07 g/mol
LogP3.02
Rot. Bonds9

About 6-chloro-2-[[(3R)-3-[4-(dimethylamino)-N-sulfinoanilino]butyl]sulfamoyl]-3,4-dihydro-1H-isoquinoline

6-chloro-2-[[(3R)-3-[4-(dimethylamino)-N-sulfinoanilino]butyl]sulfamoyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 175575823) has the molecular formula C21H29ClN4O4S2 and a molecular weight of 501.07 g/mol. Its IUPAC name is 6-chloro-2-[[(3R)-3-[4-(dimethylamino)-N-sulfinoanilino]butyl]sulfamoyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name6-chloro-2-[[(3R)-3-[4-(dimethylamino)-N-sulfinoanilino]butyl]sulfamoyl]-3,4-dihydro-1H-isoquinoline
PubChem CID175575823
Molecular FormulaC21H29ClN4O4S2
Molecular Weight501.07 g/mol
Exact Mass500.13
IUPAC Name6-chloro-2-[[(3R)-3-[4-(dimethylamino)-N-sulfinoanilino]butyl]sulfamoyl]-3,4-dihydro-1H-isoquinoline
SMILESC[C@H](CCNS(=O)(=O)N1CCc2cc(Cl)ccc2C1)N(c1ccc(N(C)C)cc1)S(=O)O
InChIInChI=1S/C21H29ClN4O4S2/c1-16(26(31(27)28)21-8-6-20(7-9-21)24(2)3)10-12-23-32(29,30)25-13-11-17-14-19(22)5-4-18(17)15-25/h4-9,14,16,23H,10-13,15H2,1-3H3,(H,27,28)/t16-/m1/s1
InChIKeyQUWFIBHNXHPVHX-MRXNPFEDSA-N
XLogP3.02
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.07
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[[(3R)-3-[4-(dimethylamino)-N-sulfinoanilino]butyl]sulfamoyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 6-chloro-2-[[(3R)-3-[4-(dimethylamino)-N-sulfinoanilino]butyl]sulfamoyl]-3,4-dihydro-1H-isoquinoline (CID 175575823) is 6-chloro-2-[[(3R)-3-[4-(dimethylamino)-N-sulfinoanilino]butyl]sulfamoyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 6-chloro-2-[[(3R)-3-[4-(dimethylamino)-N-sulfinoanilino]butyl]sulfamoyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 6-chloro-2-[[(3R)-3-[4-(dimethylamino)-N-sulfinoanilino]butyl]sulfamoyl]-3,4-dihydro-1H-isoquinoline is C[C@H](CCNS(=O)(=O)N1CCc2cc(Cl)ccc2C1)N(c1ccc(N(C)C)cc1)S(=O)O.
What is the InChIKey of 6-chloro-2-[[(3R)-3-[4-(dimethylamino)-N-sulfinoanilino]butyl]sulfamoyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is QUWFIBHNXHPVHX-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H29ClN4O4S2/c1-16(26(31(27)28)21-8-6-20(7-9-21)24(2)3)10-12-23-32(29,30)25-13-11-17-14-19(22)5-4-18(17)15-25/h4-9,14,16,23H,10-13,15H2,1-3H3,(H,27,28)/t16-/m1/s1.
What are the key properties of 6-chloro-2-[[(3R)-3-[4-(dimethylamino)-N-sulfinoanilino]butyl]sulfamoyl]-3,4-dihydro-1H-isoquinoline?
6-chloro-2-[[(3R)-3-[4-(dimethylamino)-N-sulfinoanilino]butyl]sulfamoyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 501.07 g/mol, XLogP of 3.02, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[[(3R)-3-[4-(dimethylamino)-N-sulfinoanilino]butyl]sulfamoyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 175575823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).